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Ab intio Investigations of Lattice Parameters in ZnMgO Alloys

Published online by Cambridge University Press:  31 January 2011

Markus Heinemann ,
Marcel Giar  and
Christian Heiliger
Markus Heinemann
Affiliation:
[email protected], Justus Liebig University, I. Physikalisches Institut, Giessen, Germany
Marcel Giar
Affiliation:
[email protected], Justus Liebig University, I. Physikalisches Institut, Giessen, Germany
Christian Heiliger
Affiliation:
[email protected]
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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.

Keywords

oxideOZn
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1201: Symposium H – Zinc Oxide and Related Materials-2009 , 2009 , 1201-H05-33
Copyright
Copyright © Materials Research Society 2010

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