Juarez L. F. Da Silva
Juarez L. F. Da Silva
University of São Paulo (USP), São Carlos Institute of Chemistry (IQSC), São Carlos, SP, Brazil
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Nature of the Band Gap of Revealed by First-Principles Calculations and X-Ray Spectroscopy
A Walsh, JLF Da Silva, SH Wei, C Körber, A Klein, LFJ Piper, A DeMasi, ...
Physical Review Letters 100 (16), 167402, 2008
Hybrid functionals applied to rare-earth oxides: The example of ceria
JLF Da Silva, MV Ganduglia-Pirovano, J Sauer, V Bayer, G Kresse
Physical Review B 75 (4), 045121, 2007
Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on
MV Ganduglia-Pirovano, JLF Da Silva, J Sauer
Physical review letters 102 (2), 026101, 2009
Origins of band-gap renormalization in degenerately doped semiconductors
A Walsh, JLF Da Silva, SH Wei
Physical Review B 78 (7), 075211, 2008
Converged properties of clean metal surfaces by all-electron first-principles calculations
JLF Da Silva, C Stampfl, M Scheffler
Surface science 600 (3), 703-715, 2006
Theoretical description of carrier mediated magnetism in cobalt doped ZnO
A Walsh, JLF Da Silva, SH Wei
Physical review letters 100 (25), 256401, 2008
Density functional theory investigation of , , and 13-atom metal clusters
MJ Piotrowski, P Piquini, JLF Da Silva
Physical Review B 81 (15), 155446, 2010
Spin-Orbit Coupling and Ion Displacements in Multiferroic
HJ Xiang, SH Wei, MH Whangbo, JLF Da Silva
Physical review letters 101 (3), 037209, 2008
Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors
YH Li, A Walsh, S Chen, WJ Yin, JH Yang, J Li, JLF Da Silva, XG Gong, ...
Applied Physics Letters 94 (21), 2009
Insights into the structure of the stable and metastable compounds
JLF Da Silva, A Walsh, H Lee
Physical Review B 78 (22), 224111, 2008
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations
JLF Da Silva, C Stampfl, M Scheffler
Physical review letters 90 (6), 066104, 2003
Optical properties of pseudobinary GeTe, , , , and from ellipsometry and density functional theory
JW Park, SH Eom, H Lee, JLF Da Silva, YS Kang, TY Lee, YH Khang
Physical Review B 80 (11), 115209, 2009
Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation
M Fuchs, JLF Da Silva, C Stampfl, J Neugebauer, M Scheffler
Physical Review B 65 (24), 245212, 2002
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n= 2–15): A density functional theory …
AS Chaves, MJ Piotrowski, JLF Da Silva
Physical chemistry chemical physics 19 (23), 15484-15502, 2017
Electronic structure of and Sn-doped by hard x-ray photoemission spectroscopy
C Körber, V Krishnakumar, A Klein, G Panaccione, P Torelli, A Walsh, ...
Physical Review B 81 (16), 165207, 2010
Effect of copassivation of Cl and Cu on CdTe grain boundaries
L Zhang, JLF Da Silva, J Li, Y Yan, TA Gessert, SH Wei
Physical review letters 101 (15), 155501, 2008
Ethanol and water adsorption on close-packed 3d, 4d, and 5d transition-metal surfaces: A density functional theory investigation with van der Waals correction
P Tereshchuk, JLF Da Silva
The Journal of Physical Chemistry C 116 (46), 24695-24705, 2012
Revised basin-hopping Monte Carlo algorithm for structure optimization of clusters and nanoparticles
GG Rondina, JLF Da Silva
Journal of chemical information and modeling 53 (9), 2282-2298, 2013
Effective coordination concept applied for phase change (GeTe) m (Sb2Te3) n compounds
JLF Da Silva
Journal of Applied Physics 109 (2), 2011
The Role of Charge States in the Atomic Structure of Cun and Ptn (n = 2–14 atoms) Clusters: A DFT Investigation
AS Chaves, GG Rondina, MJ Piotrowski, P Tereshchuk, JLF Da Silva
The Journal of Physical Chemistry A 118 (45), 10813-10821, 2014
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