Density functional study of barium and strontium boron hydrides for hydrogen storage and optoelectronic applications Anuj Kumar, Hanane Etabti, Kuldeep Kumar, Aman Kumar Scientific Reports, 2026 The structural, electronic, optical, mechanical, magnetic, thermal, and hydrogen storage properties of boron-based hydrides XBH 3 (X = Ba, Sr) are investigated in this work through DFT calculations using the WIEN2K Simulation Package. Their potential for H₂ storage is highlighted, underscoring their importance for energy storage applications. The studied boron-based hydrides, XBH 3 (X = Ba and Sr), crystallize in a cubic phase, according to structural optimizations. For BaBH 3 and SrBH 3 , the calculated lattice constants are 3.71 Å and 3.52 Å, respectively. These compounds are metallic, according to the analysis of their electronic properties. The Pugh index and Cauchy pressure confirmed the brittleness of both hydrides. A thorough examination of the formation energy, elastic characteristics, and phonon dispersion curves has verified that these materials are thermodynamically, mechanically, and dynamically stable. These materials have high dielectric functions in the visible spectrum, according to the optical properties of XBH 3 (X = Ba, Sr). The absorption spectra, on the other hand, show a noticeable peak in the ultraviolet region. The heat capacity curves of these hydrides indicate their capacity to conduct thermal energy effectively. XBH 3 (X = Ba, Sr) shows encouraging hydrogen storage capacities of 1.96 weight% and 2.89 weight%, respectively, according to gravimetric analysis. These findings demonstrate the perovskite hydrides’ significant potential for application in hydrogen storage systems and optoelectronics applications.
Spin polarized first principles study of electro-magnetic and optical properties of K2NaXI6 (X :Cr Fe) double halide perovskites Danish Abdullah, Aman Kumar, Chakradhar Adupa, Anuj Kumar, Kuldeep Kumar Scientific Reports, 2026 Spin-polarized first-principles calculations were performed to investigate the physical properties of K₂NaXI₆ (X = Cr, Fe) halide double perovskites. Accurate electronic band gaps were obtained using the TB-mBJ exchange potential. Ab initio molecular dynamics simulations confirm the thermodynamic stability of both compounds. Electronic structure analysis reveals semiconducting behavior in both spin channels for K₂NaCrI₆ and K₂NaFeI₆. The calculated band gaps for K₂NaCrI₆ are 0.8 eV in the spin-up channel and 1.8 eV in the spin-down channel, whereas K₂NaFeI₆ exhibits band gaps of 3.2 eV (spin-up) and 0.4 eV (spin-down). Both materials display ferromagnetic ordering, with total magnetic moments of 3 µB for K₂NaCrI₆ and 5 µB for K₂NaFeI₆. Optical property calculations, including the real and imaginary parts of the dielectric function, indicate strong optical absorption spanning the visible to ultraviolet energy regions. Furthermore, thermoelectric analysis predicts n-type conduction behavior for K₂NaCrI₆ and p-type behavior for K₂NaFeI₆, highlighting their potential for multifunctional energy applications.
TB-mBJ-Density Functional Theory Calculations of Structure, Electronic, and Magnetism in Cation-Substituted ZnMnxGe(1 −x)P2 Anuj Kumar, Aman Kumar, Sandeep Kumar Pundir, Nempal Singh, Abhilasha Singh, Nidhi Chaudhary Semiconductors, 2026 Mn-doped ZnGeP2 ternary chalcopyrite semiconductor has garnered significant interest for their unique optical and magnetic properties, making them ideal candidates for spintronics and advanced technological applications. This study investigates the structural, electronic, and magnetic properties of Mn-doped ZnGeP2 using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework, employing both the generalized gradient approximation (GGA) and the modified Becke-Johnson (TB-mBJ) potential. Manganese (Mn) doped ZnMnxGe(1 − x)P2 compound properties are analyzed across a doping concentration range of 0 ≤ x ≤ 0.5, where Mn act as a selective dopant to replace germanium (Ge) and enhance the magnetic characteristics of the compound. This reveals that increasing manganese concentration in ZnGeP2 compound leads to substantial alterations in the electronic band structure and an average bandgap increment of 0.02 eV per Mn concentration doping also observed. The partial density of states (PDOS) analysis demonstrates the significant contributions from Mn d-states, highlighting effective p–d hybridization with host atoms. Furthermore, magnetic moment calculations indicate the enhancement in magnetic interactions as the Mn doping concentration increases, suggesting its potential applications for ferromagnetism.
Hybrid TGN-QHHO Framework for Optimized Resource Allocation, Trust-Aware Routing, and Secure Communication in WSN-Based IoT Networks Anuj Kumar, Krishna Kant Agrawal International Journal of Computer Networks and Applications, 2026 The foundation of today's colocation systems comes from wireless sensor networks (WSNs), which enable continuous sensing, communication, and decision-making among a huge number of distributed devices.Most of the resource allocation and routing techniques still facing limitations, such as a lack of energy efficiency, high latency, low adaptability to rapidly changing trust levels, and low scalability due to a high density of devices.As traditional deep learning and heuristic (rule-based, often trial-and-error) approaches use slightly different methods of selecting parameters; therefore, they do not produce optimal performance when viewed at a system level.In this article, we propose a hybrid combination of Temporal Graph Problems (TGP) to handle spatiotemporal allocation of resources, in combination with Quantum-Inspired Harris Hawks Optimization (QHHO) for routing that not only considers trust and congestion, but also maximizes the benefits of trust composite scores (TCS) while minimizing penalties associated with nodes that have a TCS 0.35.The TGP allows the modeling of spatially and temporally varied wireless energy (EE) demand, while QHHO assists in route optimization through multiobjective fitness functions, which balance between reliability, quality (of service) and energy efficiency (EE).The real-time analysis of relative signal strength indicator (RSSI) fluctuations provides insight into the potential for attacks on wormhole nodes, with the capability of isolating compromised nodes from the network.When we simulate the nodes 50,100,150 in WSN and apply hybrid TGP/QHHO technique to achieve energy efficiency that is 0.81, throughput of 0.87 and make span is 0.37 that improve the overall performance which is tested with pervious technique such as LSTM-GRU, TGP, GCM and GAT.Our statistical validation results confirm the robustness of our approach, as we obtained: MSE (0.0021 -0.0033); RMSE (0.0458 -0.0574); R2 (0.906 -0.931); which outperformed previous systems.The integration of our Quantum-Inspired technique (QHHO) with the use of TGP has resulted in not only the enhanced resource allocation, but also enhanced adaptive learning, and Enhanced Trust Aware Routing within Dynamic the IoT.
Tuning the structural, electronic, magnetic, and optical properties of EuS via Nd2+ doping: a comprehensive study Department of Physics, Dr. Shivanand Nautiyal Govt P.G. College Karnprayag Uttarakhand, India, Aman Kumar, Kamal Kishor Dwivedi, Department of Physics, Mahamaya Government Degree College, Sherkot, Bijnor, Uttar Pradesh, India., Anuj Kumar, Department of Physics, Mahamaya Government Degree College, Sherkot, Bijnor, Uttar Pradesh, India., U.C. Srivastava, Department of Physics, Amity Institute of Applied Sciences, Amity University, Shyamendra Pratap Singh, Department of Physics, Swami Vivekanand Govt P.G. College Lohaghat Uttarakhand, India Iranian Journal of Physics Research, 2025
Ab-initio atomistic analysis of k₂cdsn and rb₂cdsn alloys: structural stability and optoelectronic characteristics N Iram, A Kumar, A Kumar, A Raza Discover Electronics 3 (1), 55 , 2026 2026
Optoelectronic and thermoelectric properties of rare earth-doped CrO3 orthorhombic perovskite for prospective energy applications A KUMAR, A KUMAR, VK NAUTIYAL, N IRAM Pramana 100 (2), 91 , 2026 2026
Multifunctional properties of the double perovskite Ca₂GaAsO₆ investigated using density functional theory A Kumar, A Kumar, N Chaudhary, M Maan, Nishant, A Kumar Discover Electronics 3 (1), 60 , 2026 2026
Exploring optoelectronic and thermoelectric properties of triple perovskite halide Cs3Bi2Br9 for renewable energy applications A Kumar, R Chand, A Kumar Indian Journal of Physics, 1-10 , 2026 2026
First-principles insights into the multifunctional properties of Cs₂AgBiX₆ (X= Cl, Br) using GGA, GGA+ SOC, and TB-mBJ potentials A Kumar, E Gupta, N Iram, A Kumar Transactions on Electrical and Electronic Materials 27 (2), 337-350 , 2026 2026 Citations: 9
Spin polarized first principles study of electro-magnetic and optical properties of K 2 NaXI 6 (X :Cr Fe) double halide perovskites D Abdullah, A Kumar, C Adupa, A Kumar, K Kumar Scientific Reports , 2026 2026 Citations: 1
TB-mBJ-Density Functional Theory Calculations of Structure, Electronic, and Magnetism in Cation-Substituted ZnMn x Ge (1 − x ) P 2 A Kumar, A Kumar, SK Pundir, N Singh, A Singh, N Chaudhary Semiconductors 60 (2), 240-248 , 2026 2026
Computational analysis of chalcogenide perovskites CaXS 3 (X = Sn, Zr, and Hf) for photovoltaics applications: A Kumar et al. A Kumar, S Kumar, S Kumar, A Sharma, VK Nautiyal, A Kumar, N Iram Indian Journal of Physics 100 (2), 493-508 , 2026 2026 Citations: 6
Study of Electronic Properties of Rare Earth Transition Metal Gallides Ho4XGa12,(X= Pd, Pt) V Kumar, A Kumar, A Kumar, S Kumar, R Pal Research on Engineering Applications in Multidisciplinary Sectors (Part 2 … , 2025 2025
Study of Structural and Electronic Properties of ErRuSi Compound with the Help of Density Functional Theory (DFT) NK Singh, A Kumar, V Tayal, A Kumar, SK Sharma Research on Engineering Applications in Multidisciplinary Sectors (Part 2 … , 2025 2025
Density functional study of barium and strontium boron hydrides for hydrogen storage and optoelectronic applications A Kumar, H Etabti, K Kumar, A Kumar Scientific Reports , 2025 2025 Citations: 4
Ab initio insights into Rb-and Cs-based SbPbH6 hydride double perovskites for thermoelectric performance and hydrogen storage A Kumar, K Kumar, A Kumar, PK Pathak AIP Advances 15 (12) , 2025 2025 Citations: 4
A comparative study of A₂AgInCl₆ (A= Na, K) double perovskites: Stability and suitability for energy technologies A Kumar, A Kumar, K Kumar, VK Nautiyal, N Irum Next Materials 9, 101308 , 2025 2025 Citations: 7
Influence of Mn doping on magneto-thermoelectric properties of spintronic material ZnMnxSn1-xAs2 A Kumar, N Singh, A Kumar, A Garg, SK Pundir, N Singh Solid State Communications 403, 115971 , 2025 2025 Citations: 5
A comprehensive theoretical analysis of Cs2KGaX6 (X= Cl, br, I): for green energy solutions NK Singh, A Kumar, S Kumar, VK Nautiyal, R Kumar, A Kumar, N Iram Solid State Communications 401, 115929 , 2025 2025 Citations: 13
Tuning the Structural, Electronic, Magnetic, and Optical Properties of EuS via Nd²⁺ Doping: A Comprehensive Study SPS Aman Kumar, Kamal Kishor Dwivedi, Anuj Kumar, U.C. Srivastava Iranian Journal of Physics Research 25 (1) , 2025 2025
Computational study of Ba-doped TiO₃ perovskites for solar energy applications A Kumar, R Srivastava, A Kumar, R Kumar, S Kumar, R Chand, D Saxena, ... Materials Physics and Mechanics 54 (6), 53-62 , 2025 2025
Exploring Strongly Correlated Rare-Earth Intermetallics: Theoretical Insights into RIn3 and RSn3 (R= Sm, Eu, Gd) A Kumar, A Kumar Jordan Journal of Physics 18 (5), 561-571 , 2025 2025 Citations: 2
TB-mBJ for doping concentration effects on magneto-optical properties in ZnMnxSn (1− x) As2 spintronics materials A Kumar, A Kumar, P Jain, SK Pundir, N Singh Optik 315, 172039 , 2024 2024 Citations: 11
Structural, electronic, magnetic and optical properties of GdCuX 2 (X = S, Se and Te) compounds A Kumar, R Kumar, D Saxena, VK Nautiyal, A Kumar, N Iram Optical and Quantum Electronics 56 (10), 1742 , 2024 2024 Citations: 8
MOST CITED SCHOLAR PUBLICATIONS
Ab-initio study of hybrid perovskites Cs2AgGaCl6 for solar cells applications A Kumar, A Kumar, A Kumar, N Iram Hybrid Advances 6, 100197 , 2024 2024 Citations: 17
A comprehensive theoretical analysis of Cs2KGaX6 (X= Cl, br, I): for green energy solutions NK Singh, A Kumar, S Kumar, VK Nautiyal, R Kumar, A Kumar, N Iram Solid State Communications 401, 115929 , 2025 2025 Citations: 13
First-principles calculations to investigate structural, electronic, mechanical and optical properties of SrAlO3 compound A Kumar, A Kumar, N Iram Hybrid Advances 6, 100211 , 2024 2024 Citations: 13
The electronic and thermodynamic properties of ternary rare earth metal alloys A Kumar, A Kumar, K Kumar, RP Singh, R Singh, R Kumar East European Journal of Physics, 109-117 , 2023 2023 Citations: 12
TB-mBJ for doping concentration effects on magneto-optical properties in ZnMnxSn (1− x) As2 spintronics materials A Kumar, A Kumar, P Jain, SK Pundir, N Singh Optik 315, 172039 , 2024 2024 Citations: 11
FIRST PRINCIPLE ELECTRONIC, MAGNETIC AND THERMODYNAMIC CHARACTERIZATION OF HEAVY FERMION TERNARY RARE EARTH METAL ALLOYS. A Kumar, R Guatam, S Chand, A Kumar, RP Singh Materials Physics & Mechanics 42 (1) , 2019 2019 Citations: 11
First-principles insights into the multifunctional properties of Cs₂AgBiX₆ (X= Cl, Br) using GGA, GGA+ SOC, and TB-mBJ potentials A Kumar, E Gupta, N Iram, A Kumar Transactions on Electrical and Electronic Materials 27 (2), 337-350 , 2026 2026 Citations: 9
Structural, electronic, magnetic and optical properties of GdCuX 2 (X = S, Se and Te) compounds A Kumar, R Kumar, D Saxena, VK Nautiyal, A Kumar, N Iram Optical and Quantum Electronics 56 (10), 1742 , 2024 2024 Citations: 8
First principal study for concentration profile of mn doped znsnas2 A Kumar, A Kumar, SK Pundir, N Singh Twist 19 (1), 377-381 , 2024 2024 Citations: 8
A comparative study of A₂AgInCl₆ (A= Na, K) double perovskites: Stability and suitability for energy technologies A Kumar, A Kumar, K Kumar, VK Nautiyal, N Irum Next Materials 9, 101308 , 2025 2025 Citations: 7
Computational analysis of chalcogenide perovskites CaXS 3 (X = Sn, Zr, and Hf) for photovoltaics applications: A Kumar et al. A Kumar, S Kumar, S Kumar, A Sharma, VK Nautiyal, A Kumar, N Iram Indian Journal of Physics 100 (2), 493-508 , 2026 2026 Citations: 6
Study of structural and electronic properties of CsMgCl3 compound A Kumar, H Gupta, D Kumar, R Sharma, A Kumar, SK Sharma, AP Singh East European Journal of Physics, 355-360 , 2024 2024 Citations: 6
DFT Investigations of Electronic, magnetic and Thermodynamic properties of ternary rare earth transition metal alloys. A Kumar, R Gautam, RP Singh, A Kumar International Journal of Advanced Science and Technology 29 (8), 1150 - 1158 , 2020 2020 Citations: 6
Influence of Mn doping on magneto-thermoelectric properties of spintronic material ZnMnxSn1-xAs2 A Kumar, N Singh, A Kumar, A Garg, SK Pundir, N Singh Solid State Communications 403, 115971 , 2025 2025 Citations: 5
Density functional study of barium and strontium boron hydrides for hydrogen storage and optoelectronic applications A Kumar, H Etabti, K Kumar, A Kumar Scientific Reports , 2025 2025 Citations: 4
Ab initio insights into Rb-and Cs-based SbPbH6 hydride double perovskites for thermoelectric performance and hydrogen storage A Kumar, K Kumar, A Kumar, PK Pathak AIP Advances 15 (12) , 2025 2025 Citations: 4
Optoelectronic properties of Sb doped GaAs: DFT investigation: A Kumar et al. A Kumar, H Gupta, A Kumar, A Kumar, SK Sharma, B Lal, N Iram Indian Journal of Physics, 1-10 , 2024 2024 Citations: 3
Exploring Strongly Correlated Rare-Earth Intermetallics: Theoretical Insights into RIn3 and RSn3 (R= Sm, Eu, Gd) A Kumar, A Kumar Jordan Journal of Physics 18 (5), 561-571 , 2025 2025 Citations: 2
Spin polarized first principles study of electro-magnetic and optical properties of K 2 NaXI 6 (X :Cr Fe) double halide perovskites D Abdullah, A Kumar, C Adupa, A Kumar, K Kumar Scientific Reports , 2026 2026 Citations: 1
First-principles investigations of physical properties of Nd doped FeSi compound A Kumar, R Kumar, R Kumar, A Kumar, VK Nautiyal, N Iram Materials Physics & Mechanics 52 (4), 23-32 , 2024 2024 Citations: 1
