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
Insights into the structure of the stable and metastable compounds
JLF Da Silva, A Walsh, H Lee
Physical Review B 78 (22), 224111, 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
Spin-Orbit Coupling and Ion Displacements in Multiferroic
HJ Xiang, SH Wei, MH Whangbo, JLF Da Silva
Physical review letters 101 (3), 037209, 2008
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
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations
JLFD Silva, C Stampfl, M Scheffler
Physical review letters 90 (6), 066104, 2003
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
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
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
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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