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
212 2006 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
189 2001 Resonant Electron Heating and Molecular Phonon Cooling in Single G Schulze, KJ Franke, A Gagliardi, G Romano, CS Lin, AL Rosa, ...
Physical review letters 100 (13), 136801, 2008
182 2008 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
143 2009 First-principles calculations of the structural and electronic properties of clean AL Rosa, J Neugebauer
Physical Review B—Condensed Matter and Materials Physics 73 (20), 205346, 2006
142 2006 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
92 2007 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
83 2002 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
76 2007 Intense Intrashell Luminescence of Eu-Doped Single ZnO Nanowires at Room Temperature by Implantation Created Eu–Oi Complexes S Geburt, M Lorke, AL da Rosa, T Frauenheim, R Röder, T Voss, ...
Nano Letters 14 (8), 4523-4528, 2014
74 2014 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
71 2009 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
66 2007 Covalent functionalization of ZnO surfaces: a density functional tight binding study NH Moreira, AL da Rosa, T Frauenheim
Applied Physics Letters 94 (19), 2009
63 2009 Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations AL Rosa, J Neugebauer
Physical Review B—Condensed Matter and Materials Physics 73 (20), 205314, 2006
62 2006 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
55 2011 Weak ferromagnetism in Cu-doped GaN AL Rosa, R Ahuja
Applied Physics Letters 91 (23), 2007
49 2007 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
48 2010 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
44 2012 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
42 2019 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
42 2012 Band gap engineering of GaN nanowires by surface functionalization DQ Fang, AL Rosa, T Frauenheim, RQ Zhang
Applied Physics Letters 94 (7), 2009
42 2009 
Thomas FrauenheimProfessor für Computational Materials ScienceE-mail confirmado em bccms.uni-bremen.de
