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An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
(Elsevier B.V., 2012-09)
An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen- 2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density ...
External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
(Elsevier B.V., 2013)
The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: ...
Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
(Elsevier, 2014-03)
The present study explores the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂ using a pseudopotential plane-wave method in the framework of density functional ...
Structural investigation of Si0.5Ge0.5 alloy for optoelectronic applications: Ab initio study
(Elsevier GmbH, 2013-11)
The structural, electronic and optical properties of the binary silicon-germanium alloy have been investigated using the projector augmented-wave (PAW) calculations with a powerful VASP package (Vienna ab initio simulation ...
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 ...
Differential equations to calculate the ionicity factor of hexagonal structure semiconductors
(Elsevier Ltd., 2013)
New mathematical models based on analytical expression and differential equations are established. The work aims to model ionicity factor based on energy gap of hexagonal structure semiconductors using density functional ...
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 ...