Browsing School of Materials Engineering (Articles) by Subject "GGA"
Now showing items 1-5 of 5
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Emergence of half metallicity in Cr-doped GaP dilute magnetic semiconductor compound within solubility limit
(Elsevier B.V., 2012-09)The electronic and magnetic properties of Ga 1- xCr xP dilute magnetic semiconductor (DMS) compound for dopant concentration, x = 0.25, 0.125, 0.06 and 0.03 have been investigated using WIEN2k implementation of full potential ... -
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: ... -
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
(Elsevier Ltd., 2013-11)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density ... -
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
(Elsevier B.V., 2013)Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric ... -
Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
(Elsevier B.V., 2011-07-28)Based on the first-principles electronic structure calculations, we predict that Li2CuSb should be good electrode materials for high capacity rechargeable batteries and novel materials for second harmonic generation. This ...