Theoretical Calculations of Cohesive and Electronic Properties of Quaternary AlGaInN Alloys
M. Łopuszyński a, J. Bartoszek b and J.A. Majewski b
a Interdisciplinary Centre for Mathematical and Computational Modeling, Warsaw University, Pawińskiego 5A, 02-106 Warsaw, Poland
b Institute of Theoretical Physics, Faculty of Physics, Warsaw University, Hoża 69, 00-681 Warszawa, Poland
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Received: 9 06 2007;
We present theoretical studies of the AlGaInN nitride quaternary alloys. The studies are based on ab initio calculations performed within the density functional theory and virtual crystal approximation. The equilibrium lattice constants, bulk moduli, and elastic constants were calculated for the whole possible range of concentrations of the alloy constituents. The theoretical values were then fitted with second- and third-order polynomials. For all properties studied, the considerable bowing was observed.
DOI: 10.12693/APhysPolA.112.449
PACS numbers: 61.66.Dk, 61.66.-f, 62.20.Dc, 64.30.+t