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First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
(Taylor and Francis Group, 2012-01-20)
We have performed first-principle calculations using the full-potential linear augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the structural, elastic and thermodynamic properties ...
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 ...