Modeling the compositional instability in wurtzite Ga{sub 1-x}In{sub x}N

Journal Article · Fri Feb 15 00:00:00 EST 2008 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.77.075207· OSTI ID:21143090

Ganchenkova, M G; Laaksonen, K; Nieminen, R M ^[1]; Borodin, V A ^[2]

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1. COMP/Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015 Espoo (Finland)
2. RRC Kurchatov Institute, Kurchatov Square 1, 123182 Moscow (Russian Federation)

The paper deals with multiscale modeling of the minor component ordering in wurtzite Ga{sub 1-x}In{sub x}N (x<0.5) alloys. The treatment combines the total-energy density-functional calculations of the metal atom interaction parameters and the atomistic description of the alloy decomposition using lattice kinetic Monte Carlo. It is demonstrated that the phase decomposition patterns in wurzite GaInN are very sensitive to the interplay of metal atom interactions at several interatomic distances (at least to the fourth nearest neighbors) on the cation sublattice. Variation of the metal interaction energies within reasonable limits resulted in pronouncedly different relaxation patterns (linear or wall ordering of In and Ga atoms along c-axis, planar ordering parallel to basal plane, spinodal decomposition). The high sensitivity of the GaInN decomposition to relatively small variations of the metal interaction energies could be the main reason for the experimentally observed versatility of the alloy decomposition patterns and their sensitivity to the particular experimental conditions.

• OSTI ID: 21143090
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 77, Issue 7; Other Information: DOI: 10.1103/PhysRevB.77.075207; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
ATOMS
CATIONS
CRYSTAL STRUCTURE
DECOMPOSITION
DENSITY FUNCTIONAL METHOD
ENERGY DENSITY
GALLIUM COMPOUNDS
INDIUM COMPOUNDS
INSTABILITY
INTERACTIONS
INTERATOMIC DISTANCES
MONTE CARLO METHOD
NITROGEN COMPOUNDS
ORDER-DISORDER TRANSFORMATIONS
RELAXATION
SEMICONDUCTOR MATERIALS
SENSITIVITY
SIMULATION
VARIATIONS