Journal Article10.1016/J.THEOCHEM.2007.02.022
Electronic and structural properties of the (001) SrZrO3 surface
TL;DR: In this paper, the structural and electronic properties of SrZrO3 selected surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level.
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Abstract: The structural and electronic properties of SrZrO3 selected surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The relaxation effects for two symmetric and asymmetric terminations are analyzed. The electronic and energy band properties are discussed on the basis of band structure as well density of states. There is a more significant rumpling in the SrO as compared to the ZrO2 terminated surfaces. The calculated indirect gap is 4.856, 4.562, 4.637 eV for bulk, ZrO2 and asymmetric terminations, respectively. The gap becomes direct; 4.536 eV; for SrO termination. The contour in the (110) diagonal plane indicates a partial covalent character between Zr and O atoms for the SrO terminated surface. 2007 Elsevier B.V. All rights reserved.
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Systematic trends in (0 0 1) surface ab initio calculations of ABO3 perovskites
TL;DR: In this article, the authors performed ab initio calculations for main ABO 3 perovskite (0.0.1) surfaces, namely, SrTiO 3, BaTiO 2, PbTiO 4, CaTiO 5, BaZrO 3, PbZr O 3 and CaZr o 3, using hybrid exchange correlation functionals.
170
Hierarchical Assembly of CaMoO4 Nano-Octahedrons and Their Photoluminescence Properties
Valeria M. Longo,Laécio S. Cavalcante,Elaine C. Paris,Júlio C. Sczancoski,P. S. Pizani,Máximo Siu Li,Juan Andrés,Elson Longo,José Arana Varela +8 more
TL;DR: In this article, hierarchical assemblies of CaMoO4 nano-octahedrons were obtained by microwave-assisted hydrothermal synthesis at 120 °C for different times, and these structures were structurally, morphologically and syntactically stable.
138
Toward an understanding of intermediate- and short-range defects in ZnO single crystals. A combined experimental and theoretical study.
Renata C. Lima,Leilane R. Macario,J. W. M. Espinosa,Valeria M. Longo,R. Erlo,N. L. Marana,Julio R. Sambrano,M. L. dos Santos,Ana Paula de Moura,Paulo S. Pizani,Juan Andrés,Elson Longo,José Arana Varela +12 more
TL;DR: The theoretical results indicate that the key factor controlling the electronic behavior can be associated with a symmetry breaking process, creating localized electronic levels above the valence band.
First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites
Valeria M. Longo,Laécio S. Cavalcante,M. G. S. Costa,Mário Lúcio Moreira,Alberthmeiry T. de Figueiredo,Juan Andrés,José Arana Varela,Elson Longo +7 more
TL;DR: In this paper, the photoluminescence (PL) emission from SrZrO3 and SrTiO3 (SZ) crystalline, quasi-crystalline, and quasi-amorphous samples, prepared by the polymeric precursor method, was examined by ab initio quantum mechanical calculations.
75
Combined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti, Zr)O3 thin films
Laécio S. Cavalcante,M. F. C. Gurgel,Elaine C. Paris,Alexandre Zirpoli Simões,Miryam R. Joya,José Arana Varela,Paulo S. Pizani,Elson Longo +7 more
TL;DR: In this paper, the correlation between experimental data and theoretical calculations have been investigated to explain the photoluminescence at room temperature of Ba(Ti0.75Zr0.25)O3 (BTZ) thin films prepared by the polymeric precursor method.
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