• Structural, elastic and dynamical properties of ${\rm YP}_{1-x}{\rm As}_{x}$ alloys from first principles calculations

• # Fulltext

https://www.ias.ac.in/article/fulltext/pram/093/04/0065

• # Keywords

Virtual crystal approximation; ${\rm YP}_{1-x}{\rm As}_{x}$ alloys; elastic properties; dynamical properties; pseudopotentials

• # Abstract

The structural, elastic and lattice vibration properties of the ternary alloys ${\rm YP}_{1-x}{\rm As}_{x}$ at various As concentrations ($x$) from 0 to 1, $x=0, 0.25 ,0.5, 0.75$ and 1, are presented. The calculations were performed using the density functional perturbation theory (DFPT) within the generalised gradient approximation (GGA) and employing virtual crystal approximation (VCA). We studied the effect of arsenic composition on structural parameters, the phase transition pressure, the elastic constants, the optical and acoustic phonon frequencies at high symmetry points $\Gamma$, $X$ and $L$, the static and electronic dielectric constants, and the Born effective charge. It is established that all these properties follow a quadratic law in the concentration ($x$). There is a good agreement between our results and the available data for binary compounds YP and YAs. Our results are predictions of ${\rm YP}_{1-x}{\rm As}_{x}$.

• # Author Affiliations

1. Laboratoire de Physique Appliquée et Théorique, Larbi Tebessi University, Tebessa, Route de Constantine, 12002 Tebessa, Algeria
2. Physics Laboratory at Guelma, Faculty of Mathematics, Computing and Material Sciences, University 8 Mai 1945 Guelma, P.O. Box 401, 24000 Guelma, Algeria

• # Pramana – Journal of Physics

Volume 96, 2022
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Posted on July 25, 2019

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