Phase diagram, structure, and electronic properties of (Ga 1-xZnx)(N1-xOx) solid solutions from DFT-based simulations

Li Li, James Muckerman, Mark S. Hybertsen, Philip B. Allen

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

We construct an accurate cluster expansion for the (Ga1-xZn x)(N1-xOx) solid solution, based on density functional theory (DFT). The subsequent Monte Carlo simulation reveals a phase diagram which has a wide miscibility gap and an x=0.5 ordered compound. The disordered phase displays strong short-range order (SRO) at synthesis temperatures. To study the influences of SRO on the lattice and electronic properties, we conduct DFT calculations on snapshots from the Monte Carlo simulation. Consistent with previous theoretical and experimental findings, lattice parameters were found to deviate from Vegard's law with small upward bowing. Bond lengths depend strongly on local environment, with a variation much larger than the difference of bond length between ZnO and GaN. The downward band gap bowing deviates from parabolic by having a more rapid onset of bowing at low and high concentrations. An overall bowing parameter of 3.3 eV is predicted from a quadratic fit to the compositional dependence of the calculated band gap. Our results indicate that SRO has significant influence over both structural and electronic properties.

Original languageEnglish
Article number134202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number13
DOIs
Publication statusPublished - Apr 11 2011

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Bending (forming)
Electronic properties
Phase diagrams
Density functional theory
Solid solutions
solid solutions
phase diagrams
density functional theory
miscibility gap
Bond length
electronics
low concentrations
lattice parameters
Energy gap
simulation
expansion
synthesis
Lattice constants
Structural properties
Solubility

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Phase diagram, structure, and electronic properties of (Ga 1-xZnx)(N1-xOx) solid solutions from DFT-based simulations. / Li, Li; Muckerman, James; Hybertsen, Mark S.; Allen, Philip B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 83, No. 13, 134202, 11.04.2011.

Research output: Contribution to journalArticle

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