Computational investigations of magnetic, optical and electronic properties of semiconductors.
2592
Scholar Citations
28
Scholar h-index
49
Scholar i10-index
RECENT SCHOLAR PUBLICATIONS
Interplay between Structural, Electronic, and Topological Properties in Low-Dimensional Tellurium GEG Araújo, AL da Rosa ACS omega 11 (10), 16355-16368 , 2026 2026
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials ML Junior, MGE da Luz, P Cesana, AL da Rosa, MJ Piotrowski, ... arXiv preprint arXiv:2602.22978 , 2026 2026
Electronic and optical properties of ultra-wide gap two-dimensional germanium dioxide R Franco Ribeiro Reis, GEG Araújo, D Kuritza, JE Padilha, AC Dias, ... Journal of Physics: Condensed Matter 38 (5), 055501 , 2026 2026
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials ML Pereira Junior, MGE da Luz, P Cesana, AL da Rosa, MJ Piotrowski, ... arXiv e-prints, arXiv: 2602.22978 , 2026 2026
Dispersive and Flat Electronic Bands in Two-Dimensional Triphosphides GE Gama Araujo, L Moraes Gomes, D Pacine de Andrade Deus, AC Dias, ... ACS Applied Energy Materials 8 (15), 11548-11560 , 2025 2025 Citations: 1
Electronic and optical and topological properties of defects in bismuthene G Elyas Gama Araujo, AL da Rosa, A Cavalheiro Dias, T Frauenheim arXiv e-prints, arXiv: 2505.13107 , 2025 2025
First-principles statistical investigation of thermodynamic behavior with excitonic effects in Mo 1− x W x Se 2 alloys through a data-driven workflow approach CMO Bastos, AC Dias, ACF de Brito, ID Barcelos, AL da Rosa, ... Journal of Materials Chemistry A 13 (45), 39053-39064 , 2025 2025 Citations: 2
Magnetic interactions in doped silicene for spintronics LM Gomes, AL Rosa https://doi.org/10.1016/j.jmmm.2024.172496 , 2024 2024 Citations: 1
Dichalcogenides and difulfides nanostructures for hydrogen storage F Bento de Oliveira, AL da Rosa arXiv e-prints, arXiv: 2404.16761 , 2024 2024
Signature of excitonic insulators in phosphorene nanoribbons AF Pereira de Oliveira, AL da Rosa, AC Dias Journal of Physics: Condensed Matter, 10.1088/1361-648X/ad4b84 , 2024 2024 Citations: 4
Unveiling Excitons in Two-Dimensional -Pnictogens DRALDAC Guassi, M. R. and Besse, R. and Rego, C. R. C. and Guedes-Sobrinho Scientific Reports 14, 11710 , 2024 2024 Citations: 5
Interaction of oxygen with pristine and defective MoS2 monolayers M Kendjy Onita, F Bento de Oliveira, AL da Rosa Brazilian Journal of Physics 54, 7 , 2023 2023
Stability of subnanometer MoS wires under realistic environment DAP de Deus, DF Souza, AL da Rosa, RB Pontes, T Frauenheim https://doi.org/10.1021/acs.jpclett.2c02575. , 2022 2022 Citations: 1
Electronic structure of molecular hydrogen in MoS2 nanopores K M., da Rosa A. L, F Th. Journal of Physics: Condensed Matter, 10.1088/1361-648X/ac3307 , 2022 2022 Citations: 3
Chemical Functionalization of ultrathin tin layers de Oliveira A. F. P, da Rosa A. L., F Th. 10.1002/pssb.202100499 , 2021 2021
New Pentaoctite Phase of Group‐V Nanostructures AL da Rosa, RB Pontes, EN Lima, T Frauenheim physica Status Solidi (b) 258 (8), 2100112 , 2021 2021 Citations: 2
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption AL da Rosa, EN Lima, MC da Silva, RB Pontes, TM Schmidt, ... Surface Science 710, 121849 , 2021 2021 Citations: 4
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers FB de Oliveira, EN Lima, AL da Rosa, MC da Silva, T Frauenheim Phys. Chem. Chem. Phys. 22, 22055-22065 (2020) , 2020 2020 Citations: 5
Electronic properties and charge transfer of topologically protected states in hybrid bismuthene layers AL da Rosa, EN Lima, M Chagas da Silva, RB Pontes, JS de Almeida, ... The Journal of Physical Chemistry C 124 (21), 11708-11715 , 2020 2020 Citations: 9
An Adaptive Design Approach for Defects Distribution Modeling in Materials from First Principle Calculations MP Lourenco, T Frauenheim, MC da Silva, AL da Rosa, AS Anastacio Journal of Molecular Modeling volume 26, Article number: 187 (2020) , 2020 2020 Citations: 20
MOST CITED SCHOLAR PUBLICATIONS
Ferromagnetism in Cu-doped ZnO from first-principles theory LM Huang, AL Rosa, R Ahuja Physical Review B—Condensed Matter and Materials Physics 74 (7), 075206 , 2006 2006 Citations: 217
Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds LE Ramos, LK Teles, LMR Scolfaro, JLP Castineira, AL Rosa, JR Leite Physical Review B 63 (16), 165210 , 2001 2001 Citations: 200
Resonant Electron Heating and Molecular Phonon Cooling in Single Junctions G Schulze, KJ Franke, A Gagliardi, G Romano, CS Lin, AL Rosa, ... Physical review letters 100 (13), 136801 , 2008 2008 Citations: 191
First-principles calculations of the structural and electronic properties of clean surfaces AL Rosa, J Neugebauer Physical Review B—Condensed Matter and Materials Physics 73 (20), 205346 , 2006 2006 Citations: 152
Toward an accurate density-functional tight-binding description of zinc-containing compounds NH Moreira, G Dolgonos, B Aradi, AL da Rosa, T Frauenheim Journal of chemical theory and computation 5 (3), 605-614 , 2009 2009 Citations: 150
Structural and electronic properties of ZnO nanotubes from density functional calculations H Xu, RQ Zhang, X Zhang, AL Rosa, T Frauenheim Nanotechnology 18 (48), 485713 , 2007 2007 Citations: 102
Adsorption and incorporation of silicon at GaN (0001) surfaces AL Rosa, J Neugebauer, JE Northrup, CD Lee, RM Feenstra Applied physics letters 80 (11), 2008-2010 , 2002 2002 Citations: 87
Intense Intrashell Luminescence of Eu-Doped Single ZnO Nanowires at Room Temperature by Implantation Created Eu–O i Complexes S Geburt, M Lorke, AL da Rosa, T Frauenheim, R Röder, T Voss, ... Nano Letters 14 (8), 4523-4528 , 2014 2014 Citations: 76
First-principles calculations of reconstructed [0001] ZnO nanowires W Fan, H Xu, AL Rosa, T Frauenheim, RQ Zhang Physical Review B—Condensed Matter and Materials Physics 76 (7), 073302 , 2007 2007 Citations: 75
Hydrogen and oxygen adsorption on ZnO nanowires: A first-principles study H Xu, W Fan, AL Rosa, RQ Zhang, T Frauenheim Physical Review B—Condensed Matter and Materials Physics 79 (7), 073402 , 2009 2009 Citations: 70
Covalent functionalization of ZnO surfaces: a density functional tight binding study NH Moreira, AL da Rosa, T Frauenheim Applied Physics Letters 94 (19) , 2009 2009 Citations: 64
Density-functional theory calculations of bare and passivated triangular-shaped ZnO nanowires H Xu, AL Rosa, T Frauenheim, RQ Zhang, ST Lee Applied Physics Letters 91 (3) , 2007 2007 Citations: 63
Self-consistent-charge density-functional tight-binding parameters for Cd–X (X= S, Se, Te) compounds and their interaction with H, O, C, and N S Sarkar, S Pal, P Sarkar, AL Rosa, T Frauenheim Journal of Chemical Theory and Computation 7 (7), 2262-2276 , 2011 2011 Citations: 59
Theoretical exploration of the structural, electronic, and magnetic properties of ZnO nanotubes with vacancies, antisites, and nitrogen substitutional defects DQ Fang, AL Rosa, RQ Zhang, T Frauenheim The Journal of Physical Chemistry C 114 (13), 5760-5766 , 2010 2010 Citations: 52
Transition metal and rare earth element doped zinc oxide nanowires for optoelectronics R Röder, S Geburt, M Zapf, D Franke, M Lorke, T Frauenheim, ... physica status solidi (b) 256 (4), 1800604 , 2019 2019 Citations: 50
Weak ferromagnetism in Cu-doped GaN AL Rosa, R Ahuja Applied Physics Letters 91 (23) , 2007 2007 Citations: 50
Semiconductors II: Surfaces, interfaces, microstructures, and related topics-Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations AL Rosa, J Neugebauer Physical Review-Section B-Condensed Matter 73 (20), 205314-205314 , 2006 2006 Citations: 49
Structural and magnetic analysis of epitaxial films of Gd-doped ZnO V Ney, S Ye, T Kammermeier, K Ollefs, F Wilhelm, A Rogalev, S Lebegue, ... Physical Review B—Condensed Matter and Materials Physics 85 (23), 235203 , 2012 2012 Citations: 47
A complete set of self‐consistent charge density‐functional tight‐binding parametrization of zinc chalcogenides (ZnX; X= O, S, Se, and Te) S Saha, S Pal, P Sarkar, AL Rosa, T Frauenheim Journal of Computational Chemistry 33 (12), 1165-1178 , 2012 2012 Citations: 45
Band gap engineering of GaN nanowires by surface functionalization DQ Fang, AL Rosa, T Frauenheim, RQ Zhang Applied Physics Letters 94 (7) , 2009 2009 Citations: 44
