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Site Dependence of Electronic Structure of Gd Impurities in GaN

Published online by Cambridge University Press:  08 March 2011

Tawinan Cheiwchanchamnangij ,
Atchara Punya  and
Walter R. L. Lambrecht
Tawinan Cheiwchanchamnangij
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079
Atchara Punya
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079
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Abstract

Electronic structure calculations are reported for Gd in GaN on Ga as well as on N site and for pairs of Gd on neighboring Ga and N sites, using the full-potential linearized muffin-tin orbital method in the local spin density approximation with Hubbard U corrections (LSDA+U). The energy of formation for the N site is found to be much higher than for the Ga site even after relaxations are included. The GdN configuration is found to be at best metastable (in ZB). In WZ and in the pair configurations, the Gd is found to move toward an interstitial site leaving a nitrogen vacancy behind. The electronic structure of these structures and their magnetic moments are discussed.

Keywords

Gdmagneticsemiconducting
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1290: Symposium I – Magnetism and Correlated Electronic Structure of Nitrides—Rare-Earth and Transition Metals as Constituents and Dopants , 2011 , mrsf10-1290-i03-04
Copyright
Copyright © Materials Research Society 2011

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References

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