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Bismuth in gallium arsenide: Structural and electronic properties of GaAs 1-xBi x alloys
(Elsevier Inc., 2012-02)
The structural and electronic properties of cubic GaAs 1-xBi x alloys with bismuth concentration 0.0, 0.25, 0.50, 0.75 and 1.0 are studied using the 'special quasi-random structures' (SQS) approach of Zunger along with the ...
Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
(Elsevier Ltd., 2012-06)
The X-ray diffraction for Li 0.50Co 0.25TiO(PO 4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of ...
DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
(Elsevier B.V., 2012-12)
A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is ...
Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
(Elsevier B.V., 2012-03)
The electronic properties of ABAs 2 (A = Zn, Cd; B = Ge, Sn) compounds have been investigated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method with an aim to study the effect ...
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 ...
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations
(Elsevier B.V., 2012-02-01)
The structural and electronic properties of cubic zinc blende BN, BP, AlN and AlP compounds and their B xAl 1-xN yP 1-y quaternary alloys, have been calculated using the non relativistic full-potential linearized-augmented ...
First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
(Elsevier B.V., 2012-04-15)
Density functional calculations are performed to study the structural, electronic and optical properties of technologically important BxGa1−xAs ternary alloys. The calculations are based on the total-energy calculations ...