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

Pramana: Journal of physics

A FAZELI KISOMI^1¹  S J MOUSAVI^2² 

[1] Departemant of Physics, Ardabil Branch, Islamic Azad University, Ardabil, Iran^1;Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran^2

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

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

CC BY