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Ab intio Investigations of Lattice Parameters in ZnMgO Alloys
Published online by Cambridge University Press: 31 January 2011
Abstract
We perform density functional theory calculations to determine equilibrium lattice parameters of wurtzite Zn1-xMgxO alloys for Mg concentrations x ranging from 0 to 31.25 %. We use the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for the exchange correlation functional. For the lattice constants a and c we find a deviation from Vegard's law and a constant unit cell volume independent of the Mg concentration.
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- Copyright © Materials Research Society 2010
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