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Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
(Computational Condensed Matter, 2016-07-11)
We carried out a theoretical study on the structural stability, elastic, electronic and thermodynamic properties of the ScxGa1 x P compound (x ¼ 0, 0.25, 0.50, 0.75 and 1) in the ZnS and NaCl crystallographic phases. For ...
Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
(Computational Condensed Matter, 2016-07-11)
We carried out a theoretical study on the structural stability, elastic, electronic and thermodynamic
properties of the ScxGa1 x P compound (x ¼ 0, 0.25, 0.50, 0.75 and 1) in the ZnS and NaCl crystallographic
phases. For ...
Effects of scandium composition on the structural, electronic, and thermodynamic properties of SCxY1-x metallic alloys
(2016)
The aim of this work is to analyse the compositional dependence of the structural, electronic and thermodynamic properties of alloys. Density functional calculations have been carried out to reveal compositional dependence ...
Theoretical prediction of the electronic and thermodynamic properties of YN-ZrN solid solutions
(International Journal of Quantum Chemistry, 2016)
In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1-xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus ...
Structural, optoelectronic, and thermodynamic properties of YxAl1-xN semiconducting alloys
(Universidad De La Costa, 2016-04-05)
The structural, electronic, optical, and thermodynamic properties of YxAl1-xN alloys were computed using first-principles calculations. The effects of exchange and correlation have been considered by means of the generalized ...