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Electronic structure and equilibrium properties of GaxAl1−xN alloys

E. A. Albanesi, W. R. L. Lambrecht, and B. Segall

  • Department of Physics, Case Western Reserve University, Cleveland, Ohio 44106-7079

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Phys. Rev. B 48, 17841 – Published 15 December, 1993

DOI: https://doi.org/10.1103/PhysRevB.48.17841

Abstract

First-principles calculations by means of the linear-muffin-tin-orbital method were carried out of the electronic band structures, equilibrium lattice constants, energies of formation, and bulk moduli of GaxAl1−xN alloys in zinc-blende-derived structures with a specific cation ordering. The miscibility and band-gap bowing of disordered alloys were studied using a cluster expansion method. Complete mutual solubility is predicted to occur at typical growth temperatures. The band gap is found to exhibit a weak bowing and to change from being indirect (Γ→X) for x=0 to direct at Γ at a concentration of x≊0.4.

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Phys. Rev. B 48, 17841– Published 15 December, 1993
  • Received 22 July 1993

© 1993 American Physical Society

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