Search
Now showing items 1-10 of 17
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
(Electrochemical Science Group (ESG), 2013-08)
We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density ...
First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
(Elsevier Ltd., 2013-12)
The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were ...
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 ...
Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy
(Elsevier Ltd., 2013)
Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin ...
Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb
(Elsevier B.V., 2013)
A new quaternary Heusler alloy FeCrMnSb is identified by employing ab initio electronic structure calculations. It is stable in Y-structure which is also verified by various conditions governed by elastic constants c ij. ...
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. ...
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: ...
Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment
(American Chemical Society, 2013-11)
The single-crystal borate LiBaB9O15 was synthesized by a high-temperature solution reaction and structurally determined by the single-crystal X-ray diffraction technique. It crystallizes in the noncentrosymmetric space ...
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
(Elsevier BY., 2013-09)
The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions ...
First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
(Electrochemical Science Group (ESG), 2013)
Electronic structure, optical properties and electronic charge density of transition metal oxide, AgAlO2 as active photocatalyst are calculated using full potential linearize augmented plane wave (FP-LAPW) method within ...