Hgeocities.com/dasilva_juarez/publications_total.htmlgeocities.com/dasilva_juarez/publications_total.htmldelayedx pJ UOKtext/htmlpKUb.HMon, 05 Oct 2009 20:37:40 GMTfMozilla/4.5 (compatible; HTTrack 3.0x; Windows 98)en, * pJU Publications
2009
56.J. L. F. Da Silva and J. B. De Assis, Ethanol adsorption on transition-metal surfaces: A density functional theory investigation, Manuscript in preparation.
55.M. J. Piotrowski, P. Piquini, J. L. F. Da Silva, A hybrid density functional theory study of Rh13, Manuscript in preparation.
54.M. Prietro, M. J. Piotrowski, H. Kim, G. Tremiliose-Filho, J. L. F. Da Silva, A combined density functional theory and basin-hopping Monte Carlo atomic structure of Au55, Manuscript in preparation.
53.M. J. Piotrowski, Z.-H. Zeng, P. Piquini, J. L. F. Da Silva, and W.-X. Li, NO adsorption on transition-metal 13-atom clusters, Manuscript in preparation.
52.C. Korber, A. Klein, G. Panaccione, P. Torelli, A. Walsh, J. L. F. Da Silva, S.-H. Wei, R. G. Egdell, and D. J. Payne, A study of the electronic structure of In2O3 and Sn-doped In2O3 by hard X-ray photoemission spectroscopy, Manuscript in preparation.
51.Z. Zeng, J. L. F. Da Silva, and W.-X. Li, Adsorption of NO on close-packed transition metal surfaces, Submitted.
50M. J. Piotrowski, J. L. F. Da Silva, and P. Piquni, A density functional theory investigation of metal 13-atoms clusters, Submitted.
49.Z. Zeng, J. L. F. Da Silva, and W.-X. Li, Density functional theory and ab initio molecular dynamcis study of NO adsorption on the Pd(111) surface., Submitted.
48.H. Martinho, C. Rettori, G. M. Dalpian, J. L. F. Da Silva, Z. Fisk, and S. B. Osero, Evidence for a subtle structural symmetry-breaking in EuB6 , Journal of Physics.: Condensed Matter xx, xxyyzz (2009).
47.J. L. F. Da Silva, A. Walsh, S.-H. Wei, and H. Lee, Atomistic origins of the phase transition mechanism in Ge2Sb2Te5, Journal of Applied Physics xx, xxyyzz (2009); 10 pages.
46.J. L. F. Da Silva, A. Walsh, and S.-H. Wei, Atomic and electronic structure of the multicompound Ga2O3(ZnO)m, Submitted.
45.A. Walsh, J. L. F. Da Silva, and S.-H. Wei, Interplay between order and disorder in the high performance of amorphous transparent conducting oxides Chemistry of Materials xx, xxyyzz (2009); 10 pages.
44. J.-W. Park, S. H. Eom, H. Lee, J. L. F. Da Silva, Y.-S. Kang, T.-Y. Lee, and Y. H. Khang, Optical properties of pseudobinary GeTe, Ge2Sb2Te5, GeSb2Te4, GeSb4Te7, and Sb2Te3 from ellipsometry and density functional theory, Physical Review B 80, 115209 (2009); 14 pages..
43.H. J. Xiang, J. L. F. Da Silva, H. M. Branz, and S.-H. Wei, Understanding the clean surface between covalent Si and ionic Al2O3, Physical Review Letters 103, 116101 (2009); 4 pages..
42.Y. Yan, A. Walsh, J. L. F. Da Silva, S.-H. Wei, and M. Al-Jassim, Structural, electronic, and optical properties of the In2O3(ZnO)n system, Proceedings of the 34th IEEE Photovoltaic Specialists Conference, Philadelphia, PA, June 7-12, 2009.
41.G. M. Dalpian, J. L. F. Da Silva, S.-H. Wei, Ferrimangetic Fe-doped GaN: A new magnetic phase in dilute magnetic semiconductors, Physical Review B 79, 241201(R) (2009); 4 pages.
40.Y.-H. Li, A. Walsh, S. Chen, W.-J. Yin, J.-H. Yang, X. G. Gong, J. L. F. Da Silva, J. Li, and S.-H. Wei, Revised ab initio natural band offsets of all group IV, II-VI and III-V semiconductors, Applied Physics Letters 94, 212109 (2009); 3 pages.
39.Z. Zhang, J. L. F. Da Silva, Huiqiu Deng, W.-X. Li, A Density Functional Theory Study of the Energetics, Electronic Structures, and Core Level Shifts of NO Adsorption on the Pt(111) Surface, Physical Review B 79, 205413 (2009); 13 pages.
38.A. Walsh, J. L. F. Da Silva, S.-H. Wei, Reply to the comment on "Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO", Physical Review Letters 102, 159702 (2009); 1 page.
37.A. Walsh, J. L. F. Da Silva Y. Yan, M. Al-Jassim, and S.-H. Wei, Electronic and optical analysis of ternary In2O3(ZnO)n transparent conducting oxides (n = 1, 3, 5), Physical Review B 79, 073105 (2009); 3 pages.
36.M. V. Ganduglia-Pirovano, J. L. F. Da Silva, J. Sauer, Density functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111), Physical Review Letters 102, 026101 (2009); 4 pages.
2008
35.J. L. F. Da Silva, A. Walsh, and H. Lee, Insights into the structure of the stable and metastable GemSb2nTem+3n compounds, Physical Review B 78, 224111 (2008); 10 pages.
34.A. Walsh, J. L. F. Da Silva, S.-H. Wei, Symmetry induced transparency in conductive metal oxides for optoelectronics, Society of photo-optical instrumentaion engineers (SPIE) Newsroom, xxxx (2008); 2 pages.
33.J. L. F. Da Silva, G. M. Dalpian, and S.-H. Wei, Carrier-induced enhancement and suppression of ferromagnetism in Zn1-xCrxTe and Ga1-xCrxAs: The origin of the spinodal decomposition, New Journal of Physics 10, 113007 (2008); 10 pages.
32.H. J. Xiang, S.-H. Wei, J. L. F. Da Silva, J.-B. Li, Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires, Physical Review B 78, 193301 (2008); 4 pages.
31.L. Zhang, J. L. F. Da Silva, J.-B. Li, Y. Yanfa, T. Gessert, and S.-H. Wei Effect of co-passivation of Cl and Cu in CdTe grain boundaries, Physical Review Letters 101, 155501 (2008); 4 pages.
30.A. Walsh, J. L. F. Da Silva, and S.-H. Wei, Origin of band gap renormalization in degenerated doped oxides, Physical Review B 78, 075211 (2008); 5 pages.
29.J.-W. Park, S. H. Baek, T. D. Kang, H. Lee, Y.-S. Kang, T.-Y. Lee, D.-S. Suh, K. J. Kim, C. K. Kim, Y. H. Khang, J. L. F. Da Silva, and S.-H. Wei, Optical properties of (GeTe, Sb2Te3) pseudo-binary thin films studied with spectroscopic ellipsometry, Applied Physics Letters 93, 021914 (2008); 3 pages.
28.H. J. Xiang, S.-H. Wei, M.-H. Whangbo, and J. L. F. Da Silva, Spin-orbit coupling and ion displacements in multiferroic TbMnO3, Physical Review Letters 101, 037209 (2008); 4 pages.
27.J. L. F. Da Silva, Y. Yan, and S.-H. Wei, Rules of structure formation for the homologous InMO3(ZnO)n compounds, Physical Review Letters 100, 255501 (2008); 4 pages.
26.A. Walsh, J. L. F. Da Silva, and S.-H. Wei, Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO, Physical Review Letters 100, 256401 (2008); 4 pages.
25.A. Walsh, J. L. F. Da Silva S.-H. Wei, C. Koerber, A. Klein, L. F. J. Piper, A. DeMasi, K. E. Smith, G. Panaccione, P. Torelli, D. J. Payne, A. Bourlange, and R. G. Egdell, Nature of the band gap of In2O3 revealed by first-principles calculations and X-ray spectroscopy, Physical Review Letters 100, 167402 (2008); 4 pages.
24.J. L. F. Da Silva and C. Stampfl, Trends in adsorption of rare gases He, Ne, Ar, Kr, and Xe on Pd(111)-sqrt(3)xsqrt(3)R30: All-electron density-functional calculations, Physical Review B 77, 045401 (2008); 13 pages.
2007
23.J. L. F. Da Silva, Stability of the Ce2O3 phases: A DFT+U study, Physical Review B 76, 193108 (2007); 4 pages.
22.J. L. F. Da Silva, M. V. Ganduglia-Pirovano, and J. Sauer, Formation of cerium orthovanadate (CeVO4): A DFT+U study, Physical Review B 76, 125117 (2007); 10 pages.
21.J. L. F. Da Silva, S.-H. Wei, J. Zhou, and X. Wu, Stability and electronic structure of CuxTe, Applied Physics Letters 91, 091902 (2007); 3 pages.
20.J. L. F. Da Silva and C. Stampfl, Nature of Xenon adsorption on graphite: On-top versus hollow site preference, Physical Review B 76, 085301 (2007); 6 pages.
19.Y. Yan, J. L. F. Da Silva, S.-H. Wei, and M. Al-Jassim, Atomic and electronic structure of In2O3-ZnO system, Applied Physics Letters 90, 261904 (2007); 3 pages.
18.J. Zhou, X. Wu, Y. Yan, S. Asher, J. L. F. Da Silva, and S.-H. Wei,The mechanism of J-V "roll-over" in CdS/CdTe devices, in Thin-Film Compound Semiconductor Photovoltaics-2007, edited by T. Gessert, S. Marsillac, T. Wada, K. Durose, C. Heske (Mater. Res. Soc. Symp. Proc. Vol. 1012, Warrendale, PA, 2007), paper number 1012-Y13-03; 6 pages.
17.J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Hybrid functionals applied to rare earth oxides: The example of ceria, Physical Review B 75, 045121 (2007); 10 pages.
2006
16.J. L. F. Da Silva, K. Schroeder, and S. Blügel, Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces, Surface Science 600, 3008 (2006); 7 pages.
15.J. L. F. Da Silva, C. Barreteau, K. Schroeder, and S. Blügel, All-electron first-principles investigations of the energetics of vicinal Cu surfaces, Physical Review B 73, 125402 (2006); 11 pages. (Selected for the March 20, 2006 issue of Virtual Journal of Nanoscale Science & Technolog).
14.J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Converged properties of clean metal surfaces by all-electron first-principles calculations, Surface Science 600, 703 (2006); 13 pages.
2005
13.G. Kresse, P. Blaha, J. L. F. Da Silva, and M. V. Ganduglia-Pirovano, Comment on: Taming multiple valency with density functionals: A case study of defective ceria [Phys. Rev. B 71, 041102(R) (2005)], Physical Review B 72, 237101 (2005); 2 pages.
12.J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Physical Review B 72, 075424 (2005); 19 pages.
11.J. L. F. Da Silva, K. Schroeder, and S. Blügel, First-principles investigation of the role of registry relaxations on the stepped Cu(100) surfaces, Physical Review B 72, 033405 (2005); 4 pages.
10.J. L. F. Da Silva, All-electron first-principles calculations of clean surface properties of low-Miller-index Al surfaces, Physical Review B 71, 195416 (2005); 12 pages.
2004
9.J. L. F. Da Silva, K. Schroeder, and S. Blügel, Trend for the multilayer relaxation sequence of stepped Cu surfaces, Physical Review B 70, 245432 (2004); 9 pages.
8.J. L. F. Da Silva, K. Schroeder, and S. Blügel, First-principles investigation of the multilayer relaxation of stepped Cu surfaces, Physical Review B 69, 245411 (2004); 10 pages.
2003
7.J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations, Physical Review Letters 90, 066104 (2003); 4 pages.
2002
6.M. Fuchs, J. L. F. Da Silva, C. Stampfl, J. Neugebauer and M. Scheffler, Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation, Physical Review B 65, 245212 (2002); 13 pages.
1999
5.H. W. Leite Alvez, J. L. A. Alves, J. L. F. Da Silva, J. R. Leite, and R. A. Nogueira, Theoretical LEED Parameters for the Zinc-Blende GaN(110)Surface, Materials Science and Engineering B 59, 258 (1999); 3 pages.
4.J. L. P. Castineira, J. R. Leite, J. L. F. Da Silva, L. M. R. Scolfaro, J. L. A. Alves, and H. W. L. Alves, Electronic struture and stability of native defects in cubic boron nitride, in: Proc. 24th Int. Conf. on Phys. Semicond. (ICPS-24), Jerusalem 1998 (World Scientific, Singapore, 1999).
1998
3.J. L. P. Castineira, J.R. Leite, J. L. F. Da Silva, L. M. R. Scolfaro, J. L. A. Alves, and H. W. L. Alves, Electronic Structure and Stability of Be Impurities in Cubic Boron Nitride, Physica Status Solidi (b) 210, 401 (1998); 5 pages.
2.J. L. F. Da Silva, R. Enderlein, L. M. R. Scolfaro, J. R. Leite, A. Tabata, K. Lischka, D. Schikora and F. Bechstedt, Surface Reconstruction and MBE Growth of Cubic GaN (001) GaAs: A total energy Study, Materials Science Forum Vols. 264, 1197 (1998); 4 pages
1997
1.J. L. F. Da Silva and S. Canuto, The frequency dependence of the first dipole hyperpolarizability of dimethyaminoindoaniline, Journal of Molecular Structure (Theochem) 394, 181 (1997); 5 pages.