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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 ...
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
(Elsevier Inc., 2011-08)
From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ...
A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
(Universiti Malaysia Perlis (UniMAP), 2017)
We have made a comparative study of the electronic and thermoelectric properties of
bulk, 2D-sheet and 1D atomic wire of Silicon, using the Full Potential Linearized
Augmented Plane Wave method (FP-LAPW) within the ...