• Ab-initio calculations of structural, phonon and thermal properties of $\rm{Al_{x}Ga_{1−x}As}$ alloy

• # Fulltext

https://www.ias.ac.in/article/fulltext/pram/091/02/0018

• # Keywords

Ab-initio calculations; $\rm{Al_{x}Ga_{1−x}As}$; thermal properties and quasiharmonic Debye–Einstein model

• # Abstract

Structural, phonon and thermal properties of $\rm{Al_{x}Ga_{1−x}As}$ alloy for different values of x (x = 0.0, 0.25, 0.5, 0.75 and 1.0) have been investigated by quasiharmonic Debye–Einstein model and Quantum Espresso package. The correction of Vegard’s law for lattice constant has been examined and has a good agreement with other experimental and theoretical works. TO–LO splitting at gamma point, which is related to breaking of cubic symmetry, has been calculated by optical phonon mode calculation. It is found that by increasing the amount of Al in $\rm{Al_{x}Ga_{1−x}As}$ alloy, specific heat at constant pressure and Debye temperature will be increased.

• # Author Affiliations

1. Departemant of Physics, Ardabil Branch, Islamic Azad University, Ardabil, Iran
2. Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran

• # Pramana – Journal of Physics

Volume 94, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019