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Electronic Structure of Native Point Defects in Zngep2

Published online by Cambridge University Press:  01 February 2011

Xiaoshu Jiang ,
M. S. Miao  and
Walter R. L. Lambrecht
Xiaoshu Jiang
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106–7079
M. S. Miao
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106–7079
Walter R. L. Lambrecht
Affiliation:
Department of Phyiscs, Case Western Reserve University, Cleveland, Oh 44106–7079
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Abstract

First-principles calculations are presented for various native point defects in ZnGeP2 us-ing a full-potential linearized muffin-tin orbital method in the local density approximation to density functional theory. Under Zn-poor conditions, the lowest Gibbs energy defects are found to be the Gezn antisite and Vz n . The Va e is found to have high energy of formation under any chemical potential conditions and is unstable towards formation of a Vz n and Zn Ge pair. It is shown that the V − Zn cannot account for the ALI EPR spectrum commonly associated with this vacancy and an alternative model consisting of a Vz n – Ge Zn – V zn is tentatively proposed.

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References

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