Dinesh C Gupta

Scopus Publications

Exploring the effect of pressure on the structural electronic and thermodynamic properties of CoHfGe half Heusler alloy using first principles calculation
Bharti Gurunani, Dinesh C. Gupta
Scientific Reports, 2026
This study utilizes density functional theory (DFT) and Boltzmann transport theory to comprehensively explore the pressure-dependent structural, magnetic, elastic, electrical, thermodynamic, and thermoelectric properties of the half Heusler compound CoHfGe within the pressure range of 0 to 25 GPa. With increasing pressure, both the unit cell volume and normalized lattice parameters decrease. The elastic constants calculated at zero pressure, along with their positive pressure dependence up to 25 GPa, confirm the stability of CoHfGe as per the Born criteria. Electronic band structure calculations indicate the half-metallic nature of CoHfGe, with a band gap of 0.87 eV at zero pressure. Using the Voigt-Reuss-Hill (VRH) averaging scheme, we evaluate the bulk modulus (B), shear modulus (G), Young's modulus (E), Pugh ratio (B/G), Poisson's ratio (σ), and anisotropy factor (A) under pressure. The linear increase in the bulk modulus with pressure suggests a corresponding enhancement in material hardness. Thermal properties, such as the thermal expansion coefficient, Debye temperature, Grüneisen parameter, heat capacity, and lattice thermal conductivity are determined using the Debye model. Additionally, the study investigates the pressure dependence of thermoelectric properties, revealing potential for pressure-induced optimization. This comprehensive analysis underscores the tunability of CoHfGe's spintronic and transport properties via external pressure, highlighting its promise for a range of applications in both industrial and academic research. These findings pave the way for future studies aimed at exploring the material's potential across various scientific and technological fields.
Study of half-metallic ferromagnet RhHfVGa for spintronic and thermoelectric applications
Hamadi Zineb, Bendahma Fatima, Bessaha Fatiha, Mana Mohamed, Mika Sillanpää, Saleh Al-Farraj, Dinesh C. Gupta
Scientific Reports, 2026
This study presents a comprehensive first-principles investigation of the newly proposed quaternary Heusler compound RhHfVGa, focusing on its structural, electronic, magnetic, thermodynamic, and thermoelectric properties. Density functional theory (DFT) with GGA-PBE96, supplemented by GGA + U and the modified Becke-Johnson potential (mBJ), was employed to ensure accurate band gap characterization. This compound crystallizes in the Type 1 structure, with the optimized lattice constant of 6.354 Å. RhHfVGa exhibits half-metallic ferromagnet (HMF) behavior, with a 100% spin-polarization and a total magnetic moment of 3.00 µB , consistent with the Slater-Pauling rule ( M tot = Z tot − 18 ). The results suggest that RhHfVGa is well-suited for spintronic applications. Thermodynamic parameters were successfully calculated, which enhances the credibility of the findings. The heat capacity ( Cv = 99.68 Jmol − 1 K − 1 ) approaches the Dulong-Petit limit, a phenomenon common to all solids. The narrow band gaps (approximately 0.98 to 1.26 eV), high n-type electrical conductivities (3.35 × 10 19 (Ω.m.s) −1 in GGA + U and 8.43 × 10 19 (Ω m s) −1 in mBJ), and a dimensionless figure of merit (ZT) ranging from 0.82 to 1.65 across various temperatures indicate strong potential for thermoelectric applications.
Structural, electronic, transport and thermodynamic properties of layered rare-earth nickelates: a first-principles study relevant to nuclear materials
Surendra Singh Sengar, Dinesh C. Gupta
Journal of Nuclear Materials, 2026
Tailoring MgO nanoparticles through precursor ratio and calcination: Structural and functional insights
Shubhanjali Raikwar, Y.C. Goswami, Dinesh C. Gupta
Next Materials, 2026
Magnesium oxide (MgO) nanoparticles were synthesized by a chemical precipitation method using different precursor ratios (NaOH:Mg²⁺ = 1:1, 1:2, 1:3), followed by controlled calcination at 400 °C. The effect of precursor concentration and thermal treatment on phase formation, crystallinity, morphology, and optical behaviour was systematically investigated. XRD confirmed that the as-precipitated powders crystallised as brucite-type Mg(OH)₂, while calcination produced single-phase cubic MgO with increased crystallite size (from ∼8–11 nm to ∼12–16 nm). FTIR analysis revealed the disappearance of hydroxyl and nitrate bands after heating, validating dihydroxylation and oxide formation. SEM images showed a clear transformation from loosely stacked lamellar hydroxide platelets in unheated samples to compact granular MgO grains after calcination, with the 1:2 ratio showing relatively more uniform and well-defined morphology under the present conditions. UV–Vis spectroscopy demonstrated band gap narrowing upon heating, attributed to particle growth and defect reorganisation. This work highlights the combined influence of precursor ratio and calcination as key factors in tailoring MgO nanostructures. The findings contribute to a clearer understanding of how precursor ratio and calcination conditions influence crystallinity, optical band gap, and functional properties of MgO nanoparticles. This work provides a systematic evaluation within a conventional precipitation–calcination framework. The results demonstrate the practical relevance of controlled parameter optimization for improving material performance and highlight the potential of MgO nanoparticles as cost-effective and eco-friendly materials for environmental remediation, particularly in the photocatalytic degradation of toxic dyes. • Precipitation synthesis enabled controlled fabrication of MgO nanoparticles by tuning precursor ratios. • Calcination transformed platelet precursors into compact, crystalline cubic MgO nanoparticles. • Optimal 1:2 precursor ratio yielded highly uniform, well-defined MgO nanostructures. • Tailored MgO nanoparticles showed efficient visible-light photocatalytic degradation of Rose Bengal dye.
Chemical Bonding, Thermodynamic Stability and Thermoelectric Transport in Rare-Earth Layered Trilayer Nickelate Pm4Ni3O8: A First-Principles Study
Surendra Singh Sengar, Dinesh C. Gupta
Chemistryselect, 2026
We present a first principles investigation of the structural stability, correlated electronic structure, magnetism, thermodynamic behavior and thermoelectric transport of the layered trilayer nickelate Pm 4 Ni 3 O 8 . Calculations performed within GGA‐PBE, mBJ, DFT+U and DFT+SOC frameworks show that strong on‐site Coulomb interactions in Ni‐3d and Pm‐4f states are essential for describing the correlated metallic ground state. Total energy analysis confirms a ferromagnetic configuration energetically favored over antiferromagnetic ordering, indicating itinerant exchange mediated by Ni‐3d and O‐2p hybridization. Electronic states near the Fermi level are dominated by dispersive and O‐2p bands, while Pm‐4f states remain localized and are mainly influenced by spin orbit coupling. Thermodynamic properties obtained from the quasi‐harmonic Debye model demonstrate lattice stability through normal heat capacity and entropy evolution. Thermoelectric transport coefficients were evaluated using semiclassical Boltzmann theory as a function of chemical potential, enabling analysis of carrier type transitions, multiband compensation, and metallic transport behavior. The small Seebeck coefficient at μ = 0 confirms intrinsic metallic character, while chemical potential shifts enhance thermopower and power factor. These results clarify how 3d–4f correlations, itinerant magnetism and lattice stability govern charge and heat transport in Pm 4 Ni 3 O 8 .
DFT and quasi-harmonic Debye study of rare-earth nickelates Sm4Ni3O8 and Eu4Ni3O8
Surendra Singh Sengar, Dinesh C. Gupta
Computational Condensed Matter, 2026
Electronic Correlations, Magnetic Ordering and Thermoelectric Properties of Rare-Earth Nickelates Ce4Ni3O8 and Pr4Ni3O8: A Theoretical Study
Surendra Singh Sengar, Dinesh C. Gupta
Journal of Electronic Materials, 2026
DFT simulations reveal the structural, mechanical, electronic, magnetic, and transport attributes of the novel CeMO3 (M = Ag, W)
Danish Abdullah, Sakshi Gautam, Dinesh C. Gupta
Journal of the Chinese Chemical Society, 2026
This work explores the fundamental physical properties of CeAgO 3 and CeWO 3 perovskite materials using advanced computational methods. To investigate structural aspects, the Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) formulation was used, while electronic and transport behaviors were examined using the modified Becke–Johnson potential (TB‐mBJ). Mechanical stability was assessed by evaluating the elastic constants, confirming the robustness of both compounds. The analysis of electronic band structures and density of states revealed a metallic nature for these oxides. Furthermore, magnetic studies indicated appreciable magnetic moments in both CeAgO 3 and CeWO 3 . Importantly, thermoelectric performance analysis highlighted a high‐power factor, underscoring the strong potential of these compounds in energy conversion technologies.
Scrutinizing the inherent half-metallicity, electronic structure, mechanical stability, optical and thermoelectric response of d-electron based Sc2VX (X = Si, Ge) Heusler alloys
Shruti Sharma, Dinesh C. Gupta
Scientific Reports, 2025
VX (X = Si, Ge). The cohesive energies and structural optimizations validate the stability of these alloys in the F-43 m phase and yield the equilibrium lattice parameters. The ground state characteristics and electronic structure were predicted more efficiently by the modified Beckhe-Johnson scheme than by the extended gradient approximation. Based on the band structure analysis, density of state calculations, and spin magnetic moments, a half-metallic character with an indirect spin-up is predicted. The elastic parameters were also depicted to determine the mechanical strength, which conveys the ductile nature of these alloys. Additionally, we used the Debye model to compute the heat capacities, thermal expansion coefficients, and Grüneisen parameters. Furthermore, the materials exhibit impressive absorption coefficients α(ω) in the visible and ultraviolet portions of the spectrum, indicating their suitability for optical and photovoltaic technology applications. Using the Boltzmann transport equations within the DFT framework, thermoelectric parameters like the Seebeck coefficient (S), electrical conductivity (σ), thermal conductivity (κ), and figure of merit (ZT) have been studied. Considerable values for the Seebeck coefficient and figure of merit suggest that Scandium-based alloy is a promising candidate for practical thermoelectric applications.
Assessing half-Heusler alloys PtNbZ (Z=Al, Ga, In) via DFT: acceptability for thermoelectric applications
Danish Abdullah, Sakshi Gautam, Ab Quyoom Seh, Shabir Ahmad Mir, Dinesh C. Gupta
Rsc Advances, 2025
We explore the charge density of PtNbZ (Z = Al, Ga, In) alloys, plotting and profiling their charge density.
Theoretical Investigation of Novel RaMO3 (M = Am, Cf) Compounds: Structural, Mechanical, Electronic, Magnetic, and Transport Properties via DFT
Sakshi Gautam, Dinesh C. Gupta
JOM, 2025
Unveiling the Magneto-Electronic, Mechanical, Thermodynamical, and Optical Behavior of Sc2FeZ (Z = Ga, In, Tl) Heusler Alloy: A DFT-Based Computer Simulation
Shruti Sharma, Dinesh C. Gupta
Journal of Superconductivity and Novel Magnetism, 2025
Investigation of the Structural, Electronic, Magnetic, Mechanical, and Thermoelectric Properties of Rare-Earth-Based Compounds DyCo4P12 (X = P, As) Through Advanced Computational Techniques
Poorva Nayak, Dinesh C. Gupta
JOM, 2025
Investigation of Structural, Electronic, Optical, and Elastic Properties of Ru-Based Inorganic Halide Perovskites ARuBr3 (A = K, Rb, Cs) via DFT Computations
Danish Abdullah, Dinesh C. Gupta
Arabian Journal for Science and Engineering, 2025
Trends in Antarctic Sea Ice and Albedo: Impacts of Ocean-Atmospheric Processes
M Swathi, Aakriti Srivastava, Avinash Kumar, Juhi Yadav, Dinesh Chandra Gupta, Rahul Mohan
International Journal of Climatology, 2025
Strain engineering on the electronic bands, mechanical stability, thermal, vibrational and thermoelectric response of PtScSb half-Heusler semiconductor
Shakeel Ahmad Sofi, Musallam A.S. Tabook, Altaf A. Bhat, Adil Ahmad Bhat, Imed Boukhris, Y. Gul, T.H. Shah, G. Anjum, Dinesh C. Gupta
Materials Science in Semiconductor Processing, 2025
A Comprehensive Analysis of CoHfX (X = As, Bi) Half Heusler Alloys: Implications for High-Performance Thermoelectric and Photovoltaic Devices
Bharti Gurunani, Dinesh C. Gupta
Journal of Inorganic and Organometallic Polymers and Materials, 2025
Investigating the multifaceted properties: Magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Scandium based full Heusler alloys for spintronic and optoelectronic applications
Shruti Sharma, Dinesh C. Gupta
Materials Science and Engineering B, 2025
First-Principles Insights into the Structural, Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Filled Skutterudites CePt4X12 (X = As, Sb)
Poorva Nayak, Dinesh C. Gupta
JOM, 2025
Evaluating Hydrogen Storage Potential of B12H20N2: A First-Principles Study
Saadi Berri, Nafissa Megag, Nadir Bouarissa, Dinesh C. Gupta
Energy Storage, 2025
First-principles investigation of thermoelectric performance in KMnZ (Z = Sn, Pb) half-Heusler alloys
Bharti Gurunani, Dinesh C. Gupta
Rsc Advances, 2025
Exploring the Multifaceted Properties of Sr-Filled Skutterudite: A Comprehensive Study of Structural, Mechanical, Electronic, Magnetic, Curie Temperature, Thermal, and Transport Characteristics via Density Functional Theory
Poorva Nayak, Dinesh C. Gupta
Journal of Inorganic and Organometallic Polymers and Materials, 2025
Scrutinizing the Electronic structure, Magnetic, Mechanical, Thermodynamic, Optical and Thermoelectric Properties of Lead-free Hafnium-based Hf2VX (X = Si, Sn) full Heusler alloys
Shruti Sharma, Dinesh C. Gupta
Inorganic Chemistry Communications, 2025
Comprehensive Insights into SrCfO3: Unravelling Its Multifaceted Properties Through DFT Calculations
Sakshi Gautam, Dinesh C. Gupta
Journal of Inorganic and Organometallic Polymers and Materials, 2025
Probing The Structural, Electronic, And Transport Properties of Cs2NaAmCl6 Through DFT Simulation Methods
Danish Abdullah, Sakshi Gautam, Bharti Gurunani, Poorva Nayak, Shruti Sharma, Dinesh C. Gupta
Aip Conference Proceedings, 2025
Exploration of Magneto-Electronic, Structural and Mechanical Properties of V2MnGe Heusler alloy: A DFT Insight
Shruti Sharma, Danish Abdullah, Sakshi Gautam, Bharti Gurunani, Poorva Nayak, Sukriti Ghosh, Dinesh C. Gupta
Aip Conference Proceedings, 2025
DFT Calculations on the Structural, Mechanical, Electromagnetic and Transport Properties of Half-metallic CsPuO3 alloy
Sakshi Gautam, Danish Abdullah, Poorva Nayak, Bharti Gurnani, Shruti Sharma, Sukriti Ghosh, Dinesh C. Gupta
Aip Conference Proceedings, 2025
Synergistic Exploration of Structural, Electronic, Magnetic, and Thermoelectric Properties of BaMn4Ge12
Poorva Nayak, Bharti Gurunani, Sakshi Gautam, Danish Abdullah, Shruti Sharma, Pankaj Srivastava, Dinesh C. Gupta
Aip Conference Proceedings, 2025
First-Principle Investigations of Structural, Electronic, and Thermoelectric Properties of Co-Based Semiconductor Half-Heusler Alloy
Bharti Gurunani, Poorva Nayak, Danish Abdullah, Sakshi Gautam, Shruti Sharma, Sukruti Ghosh, Dinesh C. Gupta
Aip Conference Proceedings, 2025
Investigation of Structural, Electronic and Elasto-Mechanical Properties of Quaternary Heusler Alloy: GdTiYAl
Deepika Jha, Shruti Sharma, Poorva Nayak, Sakshi Gautam, Bharti Gurunani, Danish Abdullah, Sukriti Ghosh, Dinesh C. Gupta
Aip Conference Proceedings, 2025
Half-metallicity and thermoelectric performance: A multifaceted investigation of Zr-based half-Heusler alloys
Bharti Gurunani, Dinesh C. Gupta
Materials Science and Engineering B, 2025
Elucidating the Structural, Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of TbCo4 X 12 (X = P, Sb) for Advanced Applications
Poorva Nayak, Dinesh C. Gupta
Journal of Inorganic and Organometallic Polymers and Materials, 2025
Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT
Bharti Gurunani, Dinesh C. Gupta
Advanced Theory and Simulations, 2025
A holistic approach to understanding structural, magneto-electronic, thermoelectric, and thermodynamic properties of RhMnZ (Z = Si, Ge) half Heusler alloys
Bharti Gurunani, Dinesh C. Gupta
Physical Chemistry Chemical Physics, 2024
First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites
Poorva Nayak, Dinesh C. Gupta
Scientific Reports, 2024
Systematic investigation of structural, magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Hf2VZ (Z = Ga, In, Tl) inverse Heusler alloy for spintronics applications
Shruti Sharma, Dinesh C. Gupta
Scientific Reports, 2024
DFT simulations of the elastic, optoelectronic, and thermoelectric attributes of AOsCl3 (A = K, Rb), a robust and environmentally friendly perovskites for green energy implications
Danish Abdullah, Dinesh C. Gupta
Scientific Reports, 2024
Probing the opto-electronic, phonon spectrum, and thermoelectric properties of lead-free fluoride perovskites A2GeSnF6 (A = K, Rb, Cs) for energy harvesting devices
Danish Abdullah, Dinesh C. Gupta
Scientific Reports, 2024
Analyzing the structural, optoelectronic, and thermoelectric properties of InGeX3 (X = Br) perovskites via DFT computations
Danish Abdullah, Dinesh C. Gupta
Scientific Reports, 2024
Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra)
Sakshi Gautam, Dinesh C. Gupta
Scientific Reports, 2024
Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation
Bharti Gurunani, Dinesh C. Gupta
Materials Advances, 2024
Probing the structural, mechanical, electro-magnetic, thermodynamic and thermoelectric properties of inner-transition based RaXO3 (X: Pr and U) cubic perovskites via first principle calculations
Sakshi Gautam, Dinesh C Gupta
Physica Scripta, 2024
Unveiling half-metallic, thermoelectric and optoelectronic behavior of the new Heusler alloy RbCrZ (Z = Si, Ge): a DFT perspective
Bharti Gurunani, Dinesh C Gupta
Physica Scripta, 2024
Investigation of structural, mechanical, electro-magnetic, thermoelectric and optical properties of cubic perovskite CsUO3 by DFT computations
Sakshi Gautam, Dinesh C. Gupta
Indian Journal of Physics, 2024
Effect of pressure on electronic, magnetic, thermodynamic and thermoelectric properties of RbNpF3 perovskite
Sakshi Gautam, Dinesh C. Gupta
Physica B Condensed Matter, 2024
First-principles studies of the structural, mechanical, electronic, magnetic and transport properties of inner transition based RaMO3 perovskites (M = Cm, Bk)
Sakshi Gautam, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2024
Investigation of Electronic Structure, Magnetic, Mechanical, Thermodynamic, Thermoelectric, and Optical Properties of Half-Metallic V2MnSb and V2FeSb Heusler Alloys
Shruti Sharma, Dinesh C. Gupta
Physica Status Solidi B Basic Research, 2024
Understanding the mechanical, opto-electronic, and thermoelectric properties of lead-free Silver based perovskites Cs2YAgX6 (X=Cl, Br, I): A computational study
Danish Abdullah, Dinesh C. Gupta
Computational Condensed Matter, 2024
Exploring the structural, mechanical, electronic, thermodynamic and thermoelectric properties of caesium based ABX3 perovskite CsOsX3 (X: Cl, Br)
Sakshi Gautam, Dinesh C. Gupta
Rsc Advances, 2024
Exploring novel filled skutterudites: A comprehensive DFT Modeling study on electronic, magnetic, curie temperature, elastic, thermal, and thermoelectric properties
Poorva Nayak, Dinesh C. Gupta
Solid State Sciences, 2024
Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys
Bharti Gurunani, Dinesh C. Gupta
Journal of Materials Science, 2024
Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties
Bharti Gurunani, Sukriti Ghosh, Dinesh C. Gupta
Intermetallics, 2024
Electronic structure, mechanical, phonon, magnetic, and transport analysis of newly inorganic halide double perovskite semiconductors Rb2GeMnX6 (X = Cl, Br) from first-principles DFT calculations
Saveer Ahmad Khandy, Reem Alotaibi, Dinesh C. Gupta, Murefah Mana Al-Anazy, Imed Boukhris
Optical and Quantum Electronics, 2024
First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr3 (A = K, Rb, Cs)
Danish Abdullah, Dinesh C. Gupta
Ecs Journal of Solid State Science and Technology, 2024
Probing the structural, magneto-electronic, thermophysical, and thermoelectric properties of vanadium-based V2MnZ (Z = As, Ga) Heusler alloy: a computational assessment
Shruti Sharma, Sukirti Ghosh, Dinesh C Gupta
Materials Research Express, 2024
Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb3 skutterudite
Poorva Nayak, Dinesh C. Gupta
Rsc Advances, 2024
Multifaceted analysis of NdCo4X12: unveiling certain structural, electronic, magnetic, transport-mechanical, and thermodynamic properties with the emphasis on curie temperature
Poorva Nayak, Dinesh C. Gupta
European Physical Journal Plus, 2024
A comprehensive study of the magnetic, electronic, mechanical, and thermoelectric properties of novel filled skutterudites KFe4Ge12 and KFe4P12 using ab-initio calculations
Poorva Nayak, Pankaj Srivastava, Dinesh C. Gupta
Computational Condensed Matter, 2024
Investigating the structural, electronic, magnetic, thermodynamic, and optical properties of rare earth-based halide perovskites CsMCl3 (M = U, Np, Pu)
Sakshi Gautam, Sukriti Ghosh, Dinesh C Gupta
Physica Scripta, 2024
Probing the structural, opto-electronic, mechanical, and thermoelectric properties of novel lead free semiconductor double perovskites Rb2MgMnX6 (X = Cl, Br, I): First principle study
Danish Abdullah, Dinesh C. Gupta
Journal of Materials Research, 2024
Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis
Poorva Nayak, Pankaj Srivastava, Dinesh C. Gupta
ACS Omega, 2023
Morphological changes and future projections of the Getz Ice shelf, western Antarctica—A statistical and geospatial approach
Aakriti Srivastava, Avinash Kumar, Juhi Yadav, Dinesh Chandra Gupta, Rahul Mohan
Regional Studies in Marine Science, 2023
Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)
Danish Abdullah, Dinesh C. Gupta
Optical and Quantum Electronics, 2023
Exploring the electronic structure, mechanical behaviour, thermal and high-temperature thermoelectric response of CoZrSi and CoZrGe Heusler alloys
Bharti Gurunani, Dinesh C. Gupta
Scientific Reports, 2023
Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications
Danish Abdullah, Dinesh C. Gupta
Scientific Reports, 2023
Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results
Vishal Shivhare, Saveer Ahmad Khandy, Dinesh C. Gupta
Scientific Reports, 2023
Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO3 (M = Pa, Np, Cm, Bk)
Sakshi Gautam, Sukriti Ghosh, Dinesh C. Gupta
Scientific Reports, 2023
Exploring the structural, Mechanical, electronic, optical, and thermoelectric properties of Cesium-based double perovskite Cs2GeSnX6 (X = Cl, Br, I) compounds: A DFT study
Danish Abdullah, Dinesh C. Gupta
Materials Science in Semiconductor Processing, 2023
DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives
Saveer Ahmad Khandy, Abdelkareem Almeshal, Thamraa Alshahrani, Dinesh C. Gupta, El Sayed Yousef
Journal of Solid State Chemistry, 2023
Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight
Bharti Gurunani, Dinesh C. Gupta
Rsc Advances, 2023
Understanding the structural, electro-magnetic, mechanical, thermal and transport properties of Strontium based perovskite (SrPrO3)
Sakshi Gautam, Dinesh C Gupta
Materials Research Express, 2023
First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI6
Saveer Ahmad Khandy, Thamraa Alshahrani, H.I. Elsaeedy, Dinesh C. Gupta
Journal of Alloys and Compounds, 2023
Theoretical exploration of inherent electronic, structural, mechanical, thermoelectric, and thermophysical response of KRu4Z12 (Z = As12, Sb12) filled skutterudite materials
Poorva Nayak, Pankakaj Srivastava, Dinesh C. Gupta
Rsc Advances, 2023
Analysis of structural, electro-magnetic, mechanical, thermodynamic, and thermoelectric properties of potassium based perovskites
Sakshi Gautam, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2023
Tailoring the Inherent Magnetism and Thermoelectric Response of Pyrochlore Oxide A2B2O7 (A = Er, B = Ru, Sn, Ge, Pt): A Computational Approach
Saadi Berri, Kulwinder Kaur, Dinesh C.Gupta, Shakeel Ahmad Sofi, Jaspal Singh, Marutheeswaran Srinivasana, Aadil Fayaz Wani, Ikram Un Nabi Lone
Journal of Superconductivity and Novel Magnetism, 2023
Structural, mechanical and dynamical stabilities of K2NaMCl6 (M: Cr, Fe) halide perovskites along with electronic and thermal properties
Danish Abdullah, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2023
Tantalum half-Heusler alloys RbTaSi and RbTaGe: potential candidates for desirable thermoelectric and spintronic applications
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Rsc Advances, 2023
Unravelling the magnetism, thermophysical, mechanical and thermoelectric properties of Co-based heuslers: An ab-initio prospective
Shakeel Ahmad Sofi, E.F. El-Shamy, Abeer Mera, Thamraa Alshahrani, Suresh Sharma, Saveer A. Khandy, Dinesh C. Gupta, Q. Mahmood
Physica B Condensed Matter, 2023
Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment
Mudasir Younis Sofi, Dinesh C. Gupta
Scientific Reports, 2022
DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure
Saveer Ahmad Khandy, Dinesh C. Gupta
Scientific Reports, 2022
Investigation of SGS alloys CoNbMnZ (Z = As, Sb) suitable for dissipationless spintronic devices and thermoelectric technology
Ab Quyoom Seh, Dinesh C. Gupta
International Journal of Quantum Chemistry, 2022
Inspecting the Thermoelectric Response and Mechanical Stability of Novel Cobalt-Based Heusler Alloys: A DFT Insight
Shakeel Ahmad Sofi, Thamraa Alshahrani, Manal Morsi, Dinesh C. Gupta
Physica Status Solidi B Basic Research, 2022
Investigation of half-metallic ferromagnetism and transport properties of pnictide oxides REZnAsO (RE=La, Ce, Nd, Pr, Gd, Eu, Sm, Dy) for spintronics
Saadi Berri, Dinesh C. Gupta, Nadir Bouarissa
Computational Condensed Matter, 2022
Investigating the magneto-electronic, structural, mechanical, and thermodynamic properties of filled skutterudite NdRu4Sb12 and EuRu4Sb12: A first-principles perspective
Pradeep Kumar, Shabir Ahmad Mir, Dinesh C. Gupta
International Journal of Quantum Chemistry, 2022
Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
Shabir Ahmad Mir, Dinesh C. Gupta
Scientific Reports, 2021
Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
Muskan Nabi, Dinesh C. Gupta
Scientific Reports, 2021
Electrode Orientation Dependent Transition Metal - (MoS; WS) Contact Analysis for 2D Material Based FET Applications
Kumar Prashant, Dinesh Gupta, Yerragudi Pullaiah, Oves Badami, Kaushik Nayak
IEEE Electron Device Letters, 2021
Insight view of magneto-electronic, mechanical and thermophysical properties of novel filled skutterudites LiFe4X12 (X = As, Sb) via ab-initio calculations
Pradeep Kumar, Dinesh C. Gupta
Journal of Solid State Chemistry, 2021
Quaternary Heusler alloys a future perspective for revolutionizing conventional semiconductor technology
Ab Quyoom Seh, Dinesh C. Gupta
Journal of Alloys and Compounds, 2021
New isostructural halide double perovskites Cs2GeNiX6 (X= Cl, Br) for semiconductor spintronics and thermoelectric advancements
Saveer Ahmad Khandy, Dinesh C. Gupta
Journal of Solid State Chemistry, 2021
Structural and mechanical stabilities, electronic, magnetic and thermophysical properties of double perovskite Ba2LaNbO6: Probed by DFT computation
Shabir Ahmad Mir, Dinesh C. Gupta
International Journal of Energy Research, 2021
Analysing cation-modified magnetic perovskites A2SnFeO6(A = Ca, Ba): A DFT study
Saveer Ahmad Khandy, Dinesh C. Gupta
Rsc Advances, 2021
Insight view of double perovskites Ba2XNbO6 (X = Ho,Yb) for spintronics and thermoelectric applications
Saveer Ahmad Khandy, Dinesh C. Gupta
International Journal of Energy Research, 2021
Small-band gap halide double perovskite for optoelectronic properties
Muskan Nabi, Dinesh C. Gupta
International Journal of Energy Research, 2021
Pursuit of thermoelectric properties in L21 structured Co2PAl (P = Ru, Rh) ductile ferromagnetic materials: A first principles prospective
Shakeel Ahmad Sofi, Dinesh C. Gupta
Journal of Solid State Chemistry, 2021
Robustness in ferromagnetic phase stability, half-metallic behavior and transport properties of cobalt-based full-Heuslers compounds: A first principles approach
Shakeel Ahmad Sofi, Dinesh C. Gupta
International Journal of Quantum Chemistry, 2021
Current research and future prospective of cobalt-based Heusler alloys as thermoelectric materials: A density functional approach
Shakeel Ahmad Sofi, Dinesh C. Gupta
International Journal of Energy Research, 2021
Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies
Saveer Ahmad Khandy, Dinesh C. Gupta
Materials Science and Engineering B, 2021
Analysis of Cage Structured Halide Double Perovskites Cs2NaMCl6 (M = Ti, V) by Spin Polarized Calculations
Shabir Ahmad Mir, Dinesh C. Gupta
Journal of Alloys and Compounds, 2021
Understanding the origin of semiconducting ferromagnetic character along with the high figure of merit in Cs2NaMCl6 (M = Cr, Fe) double perovskites
Shabir Ahmad Mir, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2021
High temperature and pressure study on structural and thermophysical properties of Co2XAl (X = Zr, Nb, Hf) Heusler materials by density functional theory calculations
Shakeel Ahmad Sofi, Dinesh C. Gupta
Philosophical Magazine, 2021
High temperature and pressure dependent structural and thermophysical properties of Co2VN (N = Sn, Sb) ferromagnetic materials
Shakeel Ahmad Sofi, Dinesh C Gupta
Materials Research Express, 2020
Investigation of structural, electro-magnetic properties of 5f-electron system Cs2NaBkCl6
Shabir Ahmad Mir, S. Yousuf, T. M. Bhat, S. Singh, P. Kumar, A. Q. Seh, S. A. Khandy, S. A. Sofi, M. Nabi, N. A. Ganie, R. A. Mir, A. Rasool, D. C. Gupta
Aip Conference Proceedings, 2020
Investigation of pressure induced phase transition and thermoelectrics of semiconducting Fe2ZrSi
Shakeel Ahmad Sofi, S. Yousuf, T. M. Bhat, S. Singh, Ab. Q. Seh, M. Nabi, S. A. Khandy, S. A. Mir, N. A. Ganie, R. A. Mir, A. Rasool, P. Kumar, D. C. Gupta
Aip Conference Proceedings, 2020
Quaternary Heusler alloy ConBMNGA as ferromagnetic semiconductor
Ab Quyoom Seh, S. Yousuf, T. M. Bhat, S. Singh, S. A. Mir, S. A. Sofi, S. A. Khandy, M. Nabi, P. Kumar, N. A. Ganie, R. A. Mir, A. Rasool, D. C. Gupta
Aip Conference Proceedings, 2020
Forecasting electronic-band structure and magnetism in complex double perovskite Ba2CdReO6
Saveer Ahmad Khandy, S. Yousuf, T. M. Bhat, S. Singh, S. A. Sofi, S. A. Mir, Ab. Q. Seh, M. Nabi, N. A. Ganie, A. Rasool, R. A. Mir, P. Kumar, D. C. Gupta
Aip Conference Proceedings, 2020
Comprehensive DFT investigation of transition-metal-based new quaternary Heusler alloys CoNbMnZ (Z = Ge, Sn): Compatible for spin-dependent and thermoelectric applications
Ab Quyoom Seh, Dinesh C. Gupta
Rsc Advances, 2020
Systematic study of ferromagnetic phase stability of Co-based Heusler materials with high figure of merit: Hunt for spintronics and thermoelectric applicability
Shakeel Ahmad Sofi, Dinesh C. Gupta
Aip Advances, 2020
New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3(M = Mg and Ca)
Shabir Ahmad Mir, Ab Quyoom Seh, Dinesh C. Gupta
Rsc Advances, 2020
Electronic, elastic and thermoelectric performance in n-type Sr-filled brittle skutterudite
Tahir Mohiuddin Bhat, Muskan Nabi, Dinesh C. Gupta
Physica B Condensed Matter, 2020
Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites Cs2NaMCl6(M = Mn, Co and Ni) by spin polarized calculations
Shabir Ahmad Mir, Dinesh C. Gupta
Rsc Advances, 2020
Effect of variation of metal and non-metal elements on various properties of rare-earth-based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)
Muskan Nabi, Dinesh C. Gupta
International Journal of Quantum Chemistry, 2020
Investigation of structural, elastic, thermophysical, magneto-electronic, and transport properties of newly tailored Mn-based Heuslers: A density functional theory study
Shakeel Ahmad Sofi, Dinesh C. Gupta
International Journal of Quantum Chemistry, 2020
DFT investigations on the electronic structure, magnetism, thermodynamic and elastic properties of newly predicted cobalt based antiperovskites: Co3XN (X = Pd, Pt & Rh)
Shakeel Ahmad Khandy, Ishtihadah Islam, Kulwinder Kaur, Amel Laref, Shobhna Dhiman, Seemin Rubab, Dinesh C. Gupta, Rabah Khenata
Results in Physics, 2020
High Pressure-Temperature study on thermodynamics, half-metallicity, transport, elastic and structural properties of Co-based Heusler alloys: A first-principles study
Shakeel Ahmad Sofi, Dinesh C. Gupta
Journal of Solid State Chemistry, 2020
Systematic understanding of f-electron–based semiconducting actinide perovskites Ba2MgMO6 (M = U, Np) from DFT ab initio calculations
Saveer Ahmad Khandy, Dinesh C. Gupta
International Journal of Energy Research, 2020
Insight into various properties of rare-earth–based inverse perovskites Gd3AlX (X = B, N)
Muskan Nabi, Dinesh C. Gupta
International Journal of Energy Research, 2020
Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L21 structured Co2XSb (X = Sc and Ti) ferromagnets
Shakeel Ahmad Sofi, Dinesh C. Gupta
International Journal of Energy Research, 2020
Investigation of high pressure and temperature study of thermo-physical properties in semiconducting Fe2ZrSi Heusler
Shakeel Ahmad Sofi, Dinesh C. Gupta
Physica B Condensed Matter, 2020
Exploration of uranium double perovskites Ba2MUO6 (M = Co, Ni) for magnetism, spintronic and thermoelectric applications
Shabir Ahmad Mir, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2020
Magneto-electronic, mechanical, thermoelectric and thermodynamic properties of ductile perovskite Ba2SmNbO6
Saveer Ahmad Khandy, Dinesh C. Gupta
Materials Chemistry and Physics, 2020
Study of ferromagnetism, spin-polarization, thermoelectrics and thermodynamics of layered perovskite Ba2FeMnO6 under pressure and temperature
Saveer Ahmad Khandy, Dinesh C. Gupta
Journal of Physics and Chemistry of Solids, 2019
Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta, Rabah Khenata, A. Laref
Scientific Reports, 2019
Exploring the magneto-electronic, mechanical, optical and thermoelectric performance of paramagnetic Ba2TmSbO6
Muskan Nabi, Dinesh C Gupta
Materials Research Express, 2019
Exploration of highly correlated Co-based quaternary Heusler alloys for spintronics and thermoelectric applications
Ab Quyoom Seh, Dinesh C. Gupta
International Journal of Energy Research, 2019
Electronic structure, mechanical, thermoelectric, optical, and thermodynamic properties of yttrium-based quaternary Heusler alloys
Srishti Singh, Dinesh C. Gupta
International Journal of Energy Research, 2019
First principle study of mechanical stability, magneto-electronic and thermodynamic properties of double perovskites: A2MgWO6 (A = Ca, Sr)
Shabir Ahmad Mir, Saleem Yousuf, Dinesh C. Gupta
Materials Science and Engineering B, 2019
Magneto-electronic, thermoelectric, thermodynamic and optical properties of rare earth YCoTiX (X = Al, Ga, Si, Ge) alloys
Srishti Singh, Dinesh C. Gupta
Journal of Alloys and Compounds, 2019
Structural, Magneto-electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba2ZnReO6
Saveer Ahmad Khandy, Saleem Yousuf, Dinesh C. Gupta
Physica Status Solidi B Basic Research, 2019
Investigation of Electronic, Magnetic, Thermodynamic, and Thermoelectric Properties of Half-Metallic XLiSn (X = Ce, Nd) Alloys
Srishti Singh, Dinesh C. Gupta
Journal of Superconductivity and Novel Magnetism, 2019
Effect of High Pressure and Temperature on Magneto-Electronic, Thermodynamic, and Transport Properties of Antiferromagnetic HoPdX (X = As, Ge) Alloys
Srishti Singh, Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Superconductivity and Novel Magnetism, 2019
Pressure variation of electronic and magnetic properties of LaCoCrAl quaternary Heusler alloy
Srishti Singh, S. Yousuf, T. M. Bhat, S. A. Mir, S. A. Sofi, Saveer A. Khandy, Ab Q. Seh, M. Nabi, D. C. Gupta
Aip Conference Proceedings, 2019
Investigation of structural and mechanical properties of ferromagnetic Co2MnAs compound
Shakeel Ahmad Sofi, S. Yousuf, T. M. Bhat, M. Nabi, S. Singh, Z. Saleem, S. A. Mir, Saveer A. Khandy, Ab Q. Seh, Dinesh C. Gupta
Aip Conference Proceedings, 2019
Structural and elasto-mechanical properties of ordered double perovskite Ba2LuSbO6
Shabir Ahmad Mir, S. Yousuf, T. M. Bhat, S. Singh, Ab Q. Seh, Saveer A. Khandy, S. A. Sofi, Z. Saleem, D. C. Gupta
Aip Conference Proceedings, 2019
Prediction of band structure, thermodynamic properties of quaternary CrVTiAs Heusler alloy
Ab Quyoom Seh, S. Yousuf, T. M. Bhat, S. Singh, S. A. Mir, Saveer A. Khandy, S. A. Sofi, M. Nabi, Z. Saleem, D. C. Gupta
Aip Conference Proceedings, 2019
Investigation of magneto-electronic properties of double perovskite Ba2ZnReO6
Saveer Ahmad Khandy, S. Yousuf, T. M. Bhat, S. Singh, Z. Saleem, S. A. Mir, S. A. Sofi, Ab Q. Seh, M. Nabi, D. C. Gupta
Aip Conference Proceedings, 2019
Applicability of semi-classical Boltzmann transport theory in understanding the thermoelectric properties of ZrNiSn and ZrNiPb half-heuslers
Saleem Yousuf, T. M. Bhat, S. Singh, Z. Saleem, S. A. Mir, Saveer A. Khandy, Ab Q. Seh, S. A. Sofi, M. Nabi, V. K. Sharma, Dinesh C. Gupta
Aip Conference Proceedings, 2019
Effect of high pressure on the structural, and thermoelectric properties of Fe2TiSn Heusler alloy
Muskan Nabi, T. M. Bhat, S. Yousuf, S. Singh, Z. Saleem, S. A. Mir, Saveer A. Khandy, Ab Q. Seh, S. A. Sofi, Dinesh C. Gupta
Aip Conference Proceedings, 2019
Understanding the origin of half-metallicity and thermophysical properties of ductile La2CuMnO6 double perovskite
Shabir Ahmad Mir, Dinesh C. Gupta
International Journal of Energy Research, 2019
Effect of pressure on electronic, magnetic, thermodynamic, and thermoelectric properties of tantalum-based double perovskites Ba2MTaO6 (M = Mn, Cr)
Muskan Nabi, Tahir Mohiuddin Bhat, Dinesh C. Gupta
International Journal of Energy Research, 2019
Half-metallicity and onsite Hubbard interaction on d-electronic states: a case study of Fe 2 NiZ (Z = Al, Ga, Si, Ge) Heusler systems
Zahid Saleem Ganai, Saleem Yousuf, Khalid Mujasam Batoo, Mujeeb Khan, Dinesh C. Gupta
Philosophical Magazine, 2019
Magneto-Electronic, Thermodynamic, and Thermoelectric Properties of 5f-Electron System BaBkO3
Muskan Nabi, Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Superconductivity and Novel Magnetism, 2019
Lanthanum based quaternary Heusler alloys LaCoCrX (X = Al, Ga): Hunt for half-metallicity and high thermoelectric efficiency
Srishti Singh, Dinesh C. Gupta
Results in Physics, 2019
Prediction of robustness of electronic, magnetic and thermoelectric properties under pressure and temperature variation in Co 2 MnAs alloy
Shakeel Ahmad Sofi, Saleem Yousuf, Dinesh C. Gupta
Computational Condensed Matter, 2019
Insight into thermoelectric response of LaCoCrGa quaternary Heusler alloy for green energy devices
Srishti Singh, Saleem Yousuf, Dinesh C. Gupta
Aip Conference Proceedings, 2019
Thermoelectric response of ZrNiSn and ZrNiPb Half-Heuslers: Applicability of semi-classical Boltzmann transport theory
Saleem Yousuf, Dinesh C. Gupta
Results in Physics, 2019
Structural, elastic, thermodynamic and thermoelectric properties of Fe2TiSn Heusler alloy: High pressure study
Tahir Mohiuddin Bhat, Muskan Nabi, Dinesh C. Gupta
Results in Physics, 2019
Electronic structure, optical and thermoelectric properties of CaMgSi1-xCx (x = 0, 0.5): An ab-initio study
Shakeel Ahmad Khandy, Wilayat Khan, Ishtihadah Islam, Amel Laref, Muhammad Tanveer, Dinesh C Gupta, Seemin Rubab, S Laref
Materials Research Express, 2019
Full Heusler alloys (Co2TaSi and Co2TaGe) as potential spintronic materials with tunable band profiles
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta, Amel Laref
Journal of Solid State Chemistry, 2019
Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba2MTaO6 (M = Er, Tm)
Muskan Nabi, Dinesh C. Gupta
Rsc Advances, 2019
Insight into structural, electronic and thermoelectric properties of Zr2MnX (X=Ga, In) Heuslers
Saleem Yousuf, Nguyen D Hien, Khalid M Batoo, Emad H Raslan, Dinesh C Gupta
Materials Research Express, 2019
Investigation of spin polarized band structure, magnetism, and mechanical properties of new gapless Zr2NbX (X= Al, Ga, In) Heusler alloys
Saleem Yousuf, Dinesh C. Gupta
Journal of Alloys and Compounds, 2018
Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta, Amel Laref
International Journal of Energy Research, 2018
Analysis of mechanical, thermodynamic, and thermoelectric properties of ferromagnetic SrFe4As12 skutterudite
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Solid State Chemistry, 2018
Study of Electronic, Magnetic, and Thermoelectric Properties of 24 Valence-Electron Fe2TiSn Heusler Compound Using Modified Becke-Johnson Scheme
Idris Hamid Bhat, Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Superconductivity and Novel Magnetism, 2018
DFT understandings of structural properties, mechanical stability and thermodynamic properties of BaCfO3 perovskite
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C Gupta, Rabah Khenata, A Laref, Seemin Rubab
Materials Research Express, 2018
Analysis of electronic, thermal, and thermoelectric properties of the half-Heusler CrTiSi material using density functional theory
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Physics and Chemistry of Solids, 2018
High-Pressure and Temperature Dependence of Electronic, Magnetic, Elastic, Thermodynamic, and Transport Properties of Full-Heusler Alloys Co2YIn (Y = Nb, Zr)
Dinesh C. Gupta, Sukriti Ghosh
Journal of Superconductivity and Novel Magnetism, 2018
Electronic and Transport Properties of LaNi4Sb12 Skutterudite: Modified Becke–Johnson Approach
Tahir Mohiuddin Bhat, Srishti Singh, Dinesh C. Gupta
Journal of Electronic Materials, 2018
Magneto-electronic and thermoelectric properties of some Fe-based Heusler alloys
Idris Hamid Bhat, Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Physics and Chemistry of Solids, 2018
Electronic structure, magnetism and thermoelectric properties of double perovskite Sr2HoNbO6
Shakeel Ahmad Khandy, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2018
Robustness in spin polarization and thermoelectricity in newly tailored Mn2-based Heusler alloys
S. Yousuf, D. C. Gupta
Indian Journal of Physics, 2018
Correction to: Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations (Journal of Electronic Materials, (2018), 47, 7, (3615-3621), 10.1007/s11664-018-6207-8)
Khursheed Ahmad Parrey, Shakeel Ahmad Khandy, Ishtihadah Islam, Amel Laref, Dinesh C. Gupta, Asad Niazi, Anver Aziz, S. G. Ansari, R. Khenata, Seemin Rubab
Journal of Electronic Materials, 2018
Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations
Khursheed Ahmad Parrey, Shakeel Ahmad Khandy, Ishtihadah Islam, Amel Laref, Dinesh C. Gupta, Asad Niazi, Anver Aziz, S. G. Ansari, R. Khenata, Seemin Rubab
Journal of Electronic Materials, 2018
Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta, Amel Laref
Journal of Molecular Modeling, 2018
Band gap depiction of quaternary FeMnTiAl alloy using Hubbard (U) potential
Tahir Mohiuddin Bhat, Saleem Yousuf, Shakeel Ahmad Khandy, Dinesh C. Gupta
Aip Conference Proceedings, 2018
Structural and electronic properties of half-metallic rare-earth perovskites
Shakeel Ahmad Khandy, Ishtihadah Islam, Tahir Mohiuddin Bhat, Saleem Yousuf, Dinesh C. Gupta
Aip Conference Proceedings, 2018
Unravelling the magnetism, high spin polarization and thermoelectric efficiency of ZrFeSi half-Heusler
Saleem Yousuf, D.C. Gupta
Physica B Condensed Matter, 2018
Chemical Potential Evaluation of Thermoelectric and Mechanical Properties of Zr2CoZ (Z = Si, Ge) Heusler Alloys
Saleem Yousuf, Dinesh C. Gupta
Journal of Electronic Materials, 2018
Ternary germanide Li2ZnGe: A new candidate for high temperature thermoelectrics
Saleem Yousuf, Dinesh C. Gupta
Journal of Alloys and Compounds, 2018
Effect of High Pressure and Temperature on Structural, Thermodynamic and Thermoelectric Properties of Quaternary CoFeCrAl Alloy
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Electronic Materials, 2018
First-principles study of high spin-polarization and thermoelectric efficiency of ferromagnetic CoFeCrAs quaternary Heusler alloy
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2018
Effect of 3d transition metal doping (Co, Ni and Cu) on structural, optical, morphological and dielectric properties of sol–gel assisted auto-combusted Mg0.95Mn0.05O nanoparticles
Ishtihadah Islam, Shakeel Ahmad Khandy, M. Burhanuz Zaman, Dinesh C. Gupta, Aurangzeb Khurram Hafiz, Azher Majid Siddiqui
Journal of Materials Science Materials in Electronics, 2018
Insight into half-metallicity, spin-polarization and mechanical properties of L21 structured MnY2Z (Z= Al, Si, Ga, Ge, Sn, Sb) Heusler alloys
Saleem Yousuf, Dinesh C. Gupta
Journal of Alloys and Compounds, 2018
Magneto-electronic, thermal, and thermoelectric properties of some Co-based quaternary alloys
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Physics and Chemistry of Solids, 2018
High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations
Shakeel Ahmad Khandy, Ishtihadah Islam, Zahid Saleem Ganai, Dinesh C. Gupta, Khursheed Ahmad Parrey
Journal of Electronic Materials, 2018
A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO3
Sajad Ahmad Dar, Vipul Srivastava, Umesh Kumar Sakalle, Shakeel Ahmad Khandy, Dinesh C. Gupta
Journal of Superconductivity and Novel Magnetism, 2018
A case study of Fe2TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity
Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta, Muzzammil Ahmad Bhat, Shabir Ahmad, Tanveer Ahmad Dar, Seemin Rubab, Shobhna Dhiman, A. Laref
Rsc Advances, 2018
DFT investigations on mechanical stability, electronic structure and magnetism in Co2TaZ (Z = Al, Ga, In) heusler alloys
Shakeel Ahmad Khandy, Dinesh C Gupta
Semiconductor Science and Technology, 2017
Analysis of magneto-electronic, thermodynamic and thermoelectric properties of ferromagnetic CoFeCrAl alloy
Tahir Mohiuddin Bhat, Dinesh C Gupta
Materials Research Express, 2017
Insight into mechanical properties and thermoelectric efficiency of Zr2CoZ (Z = Si, Ge) Heusler alloys
Saleem Yousuf, Dinesh C Gupta
Materials Research Express, 2017
Electronic structure, magnetism and thermoelectricity in layered perovskites: Sr2SnMnO6 and Sr2SnFeO6
Shakeel Ahmad Khandy, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2017
Understanding Ferromagnetic Phase Stability, Electronic and Transport Properties of BaPaO3 and BaNpO3 from Ab-Initio Calculations
Shakeel Ahmad Khandy, Dinesh C. Gupta
Journal of Electronic Materials, 2017
Temperature and pressure dependent electronic, mechanical and thermal properties of f-electron based ferromagnetic barium neptunate
Sajad Ahmad Dar, Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C Gupta, Umesh Kumar Sakalle, Vipul Srivastava, Khursheed Parrey
Chinese Journal of Physics, 2017
Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy
Saleem Yousuf, Dinesh C. Gupta
Journal of Physics and Chemistry of Solids, 2017
Structural, elastic and magneto-electronic properties of half-metallic BaNpO3 perovskite
Shakeel Ahmad Khandy, Dinesh C. Gupta
Materials Chemistry and Physics, 2017
First-principal study of full Heusler alloys Co2VZ (Z = As, In)
Dinesh C. Gupta, Sukriti Ghosh
Journal of Magnetism and Magnetic Materials, 2017
Effect of on-site Coulomb interaction on electronic and transport properties of 100% spin polarized CoMnVAs
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2017
Insight into electronic, mechanical and transport properties of quaternary CoVTiAl: Spin-polarized DFT + U approach
Saleem Yousuf, D.C. Gupta
Materials Science and Engineering B, 2017
Evaluation of mechanical and transport properties of Zr2CoSi Heusler alloy
Saleem Yousuf, S. A. Khandy, T. M. Bhat, D. C. Gupta
Aip Conference Proceedings, 2017
Transport properties of spin polarised quaternary CoMnVAs alloy
Tahir Mohiuddin Bhat, Shakeel Ahmad Khandy, Saleem Yousuf, Idris Hamid Bhat, Dinesh C. Gupta
Aip Conference Proceedings, 2017
Investigation of electronic, magnetic and thermoelectric properties of Zr2NiZ (Z = Al,Ga) ferromagnets
Saleem Yousuf, Dinesh C. Gupta
Materials Chemistry and Physics, 2017
Investigation of structural, magneto-electronic, and thermoelectric response of ductile SnAlO3 from high-throughput DFT calculations
Shakeel Ahmad Khandy, Dinesh C. Gupta
International Journal of Quantum Chemistry, 2017
Pressure- and Temperature-Dependent Study of Heusler Alloys Cu2MGa (M = Cr and V)
Dinesh C. Gupta, Sukriti Ghosh
Journal of Electronic Materials, 2017
Thermoelectric and mechanical properties of gapless Zr2MnAl compound
Saleem Yousuf, Dinesh C. Gupta
Indian Journal of Physics, 2017
Transport, Structural and Mechanical Properties of Quaternary FeVTiAl Alloy
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Electronic Materials, 2016
Electronic, magnetic, elastic and thermodynamic properties of Cu2MnGa
Sukriti Ghosh, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2016
Inter atomic force constants of binary and ternary tetrahedral semiconductors
Suresh Pal, R. K. Tiwari, D. C. Gupta, Vibhav K. Saraswat, A. S. Verma
Semiconductors, 2016
High pressure stability analysis and chemical bonding of Ti1-xZrxN alloy: A first principle study
Mamta Chauhan, Dinesh C. Gupta
Aip Conference Proceedings, 2016
Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound
Tahir Mohiuddin Bhat, Idris Hamid Bhat, Saleem Yousuf, Dinesh C. Gupta
Aip Conference Proceedings, 2016
Alloying effects on structural and thermal behavior of Ti1-xZrxC: A first principles study
Mamta Chauhan, Dinesh C. Gupta
Aip Conference Proceedings, 2016
Robust thermoelectric performance and high spin polarisation in CoMnTiAl and FeMnTiAl compounds
Tahir Mohiuddin Bhat, Dinesh C. Gupta
Rsc Advances, 2016
Structural, elastic and thermo-electronic properties of paramagnetic perovskite PbTaO3
Shakeel Ahmad Khandy, Dinesh C. Gupta
Rsc Advances, 2016
Investigation of the transport, structural and mechanical properties of half-metallic REMnO3 (RE = Ce and Pr) ferromagnets
Shakeel Ahmad Khandy, Dinesh C. Gupta
Rsc Advances, 2016
Electronic, mechanical, phase transition, and thermo-physical properties of TMC (TM = V, Nb, and Ta): High pressure ab initio study
Mamta Chauhan, Dinesh C. Gupta
Phase Transitions, 2015
Investigation of electronic structure, magnetic and transport properties of half-metallic Mn2CuSi and Mn2ZnSi Heusler alloys
Idris Hamid Bhat, Saleem Yousuf, Tahir Mohiuddin Bhat, Dinesh C. Gupta
Journal of Magnetism and Magnetic Materials, 2015
Investigation of high spin-polarization, magnetic, electronic and half-metallic properties in RuMn2Ge and RuMn2Sb Heusler alloys
Dinesh C. Gupta, Idris Hamid Bhat
Materials Science and Engineering B, 2015
High pressure phase transition in Pr-monopnictides
Gajendra Singh Raypuria, Dinesh Chandra Gupta
Aip Conference Proceedings, 2015
Study of Ru 2 VGe and Ru 2 VSb: High-spin polarized and half-metallic Heusler alloys
Idris Hamid Bhat, Dinesh C. Gupta
Aip Conference Proceedings, 2015
Variation of magnetism and half-metallicity in Ru 2 VSi with lattice expansion
Idris Hamid Bhat, Dinesh C. Gupta
Aip Conference Proceedings, 2015
Magnetic, electronic, high-spin polarization and half-metallic properties of Ru2VGe and Ru2VSb Heusler alloys: An FP-LAPW study
Dinesh C. Gupta, Idris H. Bhat
Journal of Magnetism and Magnetic Materials, 2015
Effect of solar wind plasma parameters on space weather
Balveer S. Rathore, Dinesh C. Gupta, Subhash C. Kaushik
Research in Astronomy and Astrophysics, 2015
Full-potential study of Fe2NiZ (Z = Al, Si, Ga, Ge)
Dinesh C. Gupta, Idris Hamid Bhat
Materials Chemistry and Physics, 2014
Phase stability, ductility, electronic, elastic and thermo-physical properties of TMNs (TM = V, Nb and Ta): An ab initio high pressure study
Mamta Chauhan, Dinesh C. Gupta
Computational Materials Science, 2014
Phase transition of La- chalcogenides under high pressure
Dinesh Chandra Gupta, Gajendra Singh Raypuria
Aip Conference Proceedings, 2014
Structural, electronic, mechanical and thermo-physical properties of TMN (TM = Ti, Zr and Hf) under high pressures: A first-principle study
Mamta Chauhan, Dinesh C. Gupta
International Journal of Refractory Metals and Hard Materials, 2014
Structural stability and chemical bonding of TiN: ab-initio study
Mamta Chauhan, Dinesh Chandra Gupta, Idris Hamid Bhat
Advanced Materials Research, 2014
FPLAPW approach to high pressure mechanical and thermal behavior of HfN
Dinesh C. Gupta, Mamta Chauhan, Idris Hamid Bhat
Aip Conference Proceedings, 2014
Structural stability and chemical bonding of Tin: ab-initio study
Advanced Materials Research, 2014
Structural and magnetic stability of Fe2NiSi
Dinesh C. Gupta, Idris Hamid Bhat, Mamta Chauhan
Aip Conference Proceedings, 2014
Electronic, mechanical, phase transition and thermo-physical properties of TiC, ZrC and HfC: High pressure computational study
Mamta Chauhan, Dinesh C. Gupta
Diamond and Related Materials, 2013
Thermal, electronic and ductile properties of lead-chalcogenides under pressure
Dinesh C. Gupta, Idris Hamid Bhat
Journal of Molecular Modeling, 2013
High pressure study of Mg1-xSrxO solid solution
Mamta Chauhan, Dinesh C. Gupta
Aip Conference Proceedings, 2013
Thermo-elastic and ductile properties of Samarium chalcogenides at high pressures
A. K. Baraiya, G. S. Raypuria, D. C. Gupta
Aip Conference Proceedings, 2013
Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures
Dinesh C. Gupta, Idris Hamid Bhat
Journal of Molecular Modeling, 2013
A first-principles study of RuMn2Si: Magnetic, electronic and mechanical properties
Dinesh C. Gupta, Idris Hamid Bhat
Journal of Alloys and Compounds, 2013
Solar wind plasma flows; Cosmic rays and space weather aspects during solar, cycle 23
Proceedings of the 33rd International Cosmic Rays Conference Icrc 2013, 2013
Ab-initio study of phase transition in SmAs under pressure
Sanjay Kumar Singh, Pooja Rana, Dinesh Chandra Gupta
Aip Conference Proceedings, 2012
High-pressure phase transition and thermoelastic properties of europium chalcogenides
Dinesh C. Gupta, Kailash C. Singh
Journal of Molecular Modeling, 2012
Study of semiconducting nanomaterials under pressure
Dinesh C. Gupta, P. Rana
Journal of Molecular Modeling, 2012
Structural phase transition, elastic and electronic properties of TmSb and YbSb: A LSDA + U study under pressure
Dinesh C. Gupta, Sanjay K. Singh
Journal of Alloys and Compounds, 2012
Statistical study of geomagnetic storms during year 1996-2007
Balveer S. Rathore, Subhash C. Kaushik, K.K. Parashar, Rammohan S. Bhadoria, Dinesh C. Gupta
Advanced Materials Research, 2012
Sunspots and geomagnetic storms during solar cycle-23
B. S. Rathore, S. C. Kaushik, R. S. Bhadoria, K. K. Parashar, D. C. Gupta
Indian Journal of Physics, 2012
High pressure phase transition and elastic behaviour of lanthanum monochalcogenides
D. C. Gupta, G. S. Raypuria
European Physical Journal B, 2011
Electronic and thermal properties of HoSb under pressure: A LSDA+U study
Subhra Kulshrestha, Pooja Rana, S. K. Singh, Dinesh C. Gupta, Alka B. Garg, R. Mittal, R. Mukhopadhyay
Aip Conference Proceedings, 2011
Phase transition and elastic properties of La-compounds
G. S. Raypuria, K. C. Singh, A. K. Baraiya, D. C. Gupta, Alka B. Garg, R. Mittal, R. Mukhopadhyay
Aip Conference Proceedings, 2011
First principle calculations of structural and electronic properties of CdO under high pressures
Pooja Rana, S. Kulshrestha, S. K. Singh, Dinesh C. Gupta, Alka B. Garg, R. Mittal, R. Mukhopadhyay
Aip Conference Proceedings, 2011
High pressure phase transition and elastic properties of LaAs: A full-potential study
S. K. Singh, K. C. Singh, Pooja Rana, S. Kulshrestha, D. C. Gupta, Alka B. Garg, R. Mittal, R. Mukhopadhyay
Aip Conference Proceedings, 2011
DySb under high pressures: A full-potential study
Dinesh C. Gupta, Subhra Kulshrestha
Journal of Alloys and Compounds, 2011
Thermo-elastic and structural properties of thorium chalcogenides: A high pressure study
Dinesh C. Gupta, Kailash C. Singh
Solid State Sciences, 2010
Synthesis and dielectric relaxation studies of Ba substitution in Pb(Zn1/3Nb2/3)O3 ceramics by co-precipitation method
A.K. Himanshu, B.K. Choudhary, S.N. Singh, D.C. Gupta, S.K. Bandyopadhayay, T.P. Sinha
Solid State Sciences, 2010
High pressure phase-transition, elastic and thermal properties of uranium chalcogenides: A model study
Dinesh Chandra Gupta, Ashok Kumar Baraiya
Journal of Alloys and Compounds, 2010
Thermal and elastic properties of thorium pnictides under high pressure
Dinesh Chandra Gupta, Ashok Kumar Baraiya
Phase Transitions, 2010
Dielectric and micromechanical studies of barium titanate substituted (1-y)Pb (Zn1/3Nb2/3)O3-yPT ferroelectric ceramics
Indian Journal of Pure and Applied Physics, 2010
Magnetic, electronic, and mechanical properties of strongly correlated samarium mono-chalcogenides under high pressure
Dinesh Chandra Gupta, Subhra Kulshrestha
Journal of the Physical Society of Japan, 2010
Impedance spectroscopy of perovskite barium substituted lead zinc niobate ceramics
A.K. Himanshu, B.K. Choudhary, D.C. Gupta, S.K. Bandyopadhayay, T.P. Sinha
Physica B Condensed Matter, 2010
Effect of covalency, zero-point energy and charge transfer on the phase-transition, elastic and thermophysical properties of Ca-chalcogenides under compression
D.C. Gupta, K.C. Singh
Phase Transitions, 2010
Structural and elastic properties of copper iodide
Deoshree Baghmar, N.K. Gaur, D.C. Gupta
Physica B Condensed Matter, 2010
Effect of high pressure on polymorphic phase transition and electronic structure of xas (X=Al, Ga, In)
Dinesh Chandra Gupta, Subhra Kulshrestha
Phase Transitions, 2009
Pressure induced magnetic, electronic and mechanical properties of SmX (X = Se, Te)
D C Gupta, Subhra Kulshrestha
Journal of Physics Condensed Matter, 2009
Phase transition properties of SmTe under pressure
Dinesh Chandra Gupta, Subhra Kulshrestha
Phase Transitions, 2009
Structural and dielectric behaviour of barium substituted lead zinc niobate ceramics at low temperature
Indian Journal of Pure and Applied Physics, 2009
Significance of borehole geophysics and measurement of physical properties of core samples in Sawar Belt, Rajasthan
Indian Minerals, 2008
Structural properties of silver iodide and copper iodide
Deoshree Baghmar, Neeraj Gaur, Dinesh Gupta, Sadhana Singh
Central European Journal of Physics, 2008
Pressure-induced phase transitions and electronic structure of GaAs
D C Gupta, Subhra Kulshrestha
Journal of Physics Condensed Matter, 2008
Structural phase transition of AgI under high pressure
Indian Journal of Pure and Applied Physics, 2008
Structural properties of CsI
Deoshree Baghmar, Varsha. R. Mehto, N. K. Gaur, D. C. Gupta, P. Predeep, S. Prasanth, A. S. Prasad
Aip Conference Proceedings, 2008
Pressure-induced phase transition in zinc-blend CuI
Deoshree Baghmar, Purvee Bhardwaj, N. K. Gaur, Sadhana Singh, D. C. Gupta, P. Predeep, S. Prasanth, A. S. Prasad
Aip Conference Proceedings, 2008
High pressure phase transition of copper halides
Turkish Journal of Physics, 2008
Recycling of steel plant wastes through Corex
Steel Times International, 2007
Factors affecting fuel rate in Corex process
P. Prachethan Kumar, D. Gupta, T. K. Naha, S. S. Gupta
Ironmaking and Steelmaking, 2006
Dielectric study of Ba(Zn 1/3Nb 2/3)O 3 at low temperature
Indian Journal of Pure and Applied Physics, 2006
High pressure phase transitions and elastic properties of iv-vi compound semiconductors
R. K. Singh, D. C. Gupta
Phase Transitions, 1995
High-pressure phase transitions in CuxAg1-xI mixed crystals
D. C. Gupta, R. K. Singh
Physical Review B, 1992
Pressure-induced phase transitions in silver halides
D. C. Gupta, R. K. Singh
Physical Review B, 1991
Phase transition and high-pressure elastic behavior of copper halides
R. K. Singh, D. C. Gupta
Physical Review B, 1989
Anharmonic Properties of IV–VI Compound Semiconductors
R. K. Singh, D. C. Gupta, S. P. Sanyal
Physica Status Solidi B, 1988
Study of the anharmonic properties of copper halides
R. K. Singh, D. C. Gupta
Il Nuovo Cimento D, 1987

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