Data for reference neugebauer-prb-51-10568

Electronic structure and phase stability of GaAs1-xNx alloys

Jorg Neugebauer, Chris G. Van de Walle

Physical Review B 51(16), 10568 (1995).

Using first-principle total-energy calculations we investigated the electronic structure and stability for several compositions and for various ordered structures of GaAs1- xNx alloys. Our results show a strong bowing of the band gap which is consistent with recent experimental observations. For certain compositions the alloy may even become metallic; a process which is mainly driven by a strong atomic relaxation. Based on the calculated formation energies and assuming thermodynamic equilibrium a strong miscibility gap between these two structures is found. This is explained in terms of the large mismatch in the lattice constants between GaAs and GaN (more than 20%).

This item is cited by the following items in the database:

  1. Growth of single phase GaAs1-xNx with high nitrogen concentration by MOMBE
  2. Plasma-excited OMVPE of GaN on (0001) sapphire
  3. Optical Properties of GaNAs Grown by MBE
  4. Surface Structures, Surfactants and Diffusion at Cubic and Wurtzite GaN
  5. Free-carrier effects and optical phonons in GaNAs/GaAs superlattice heterostructures measured by infrared spectroscopic ellipsometry

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