Browsing School of Materials Engineering (Articles) by Subject "Density functional theory"
Now showing items 1-4 of 4
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Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
(Elsevier B.V., 2013-04-05)A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron ... -
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study
(WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim., 2012-01)The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X=La, Ce, Eu, and Y=S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the ... -
First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloys
(Elsevier B.V., 2011-08-11)Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1-xMn xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal ... -
MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
(Elsevier Ltd., 2013-09)We have performed a comprehensive theoretical investigation of the electronic band structure, density of states, electronic charge density and optical properties of the novel hydrogen storage material MgH2 and LiH compounds. ...