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FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys
(Taylor & Francis, 2013-11)
The structural and electronic properties of the ternary Si xGe1-xC alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within both local density ...
Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
(Elsevier Ltd., 2013)
Structural, elastic, electronic and thermodynamic properties of the ternary cubic filled skutterudite CeOs4Sb12 compound were calculated using the full-potential linear muffin-tin orbital implementation of density functional ...
Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
(Elsevier B.V., 2013)
Results of ab initio calculations of the lattice parameter, elastic constants and some thermodynamic parameters in a wide range of pressures and temperatures are reported for the ZnSc2S4 and CdSc 2S4 cubic spinels. The ...