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

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    • 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
    • Dates

  • Pramana – Journal of Physics | News

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