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Ab initio study of F-centers in alkali halides
(Elsevier, 2017-11)
The structural and electronic properties of an electron trapped at vacant anion site in alkali halides are investigated using first principles electronic structure calculations with the supercell method. In order to determine ...
Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor
(American Chemical Society, 2014-08)
A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local ...
First-principles study of Cd impurities localized at and near the (001) α-Al2O3 surface
(Elsevier Science, 2015-05)
Abstract A combination of two first-principles electronic structure calculation methods in the framework of density-functional theory was applied to investigate the (001) α-Al2O3 surface reconstruction and its structural, ...
Structural properties and the pressure-induced C → A phase transition of lanthanide sesquioxides from DFT and DFT + U calculations
(Elsevier Science Sa, 2016-04)
Density functional theory (DFT) calculations were performed to analyze the structural properties of rare-earth lanthanide sesquioxides (Ln2O3) with the hexagonal A and the cubic C phases. The calculations were performed ...
Structural, electronic and hyperfine properties on Sm2O3, Eu2O3 and Gd2O3 phases
(Elsevier B.V., 2018-09)
We present a detailed first-principles study of three rare-earth lanthanide sesquioxides (Ln2O3, Ln = Sm, Eu, and Gd) in the hexagonal A, the monoclinic B, and the cubic C phases. The calculations were performed with the ...
Structural phase transition study of FePt alloys using ab initio calculation
(Elsevier B.V. Sa, 2014)