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First-principles Study of Nitrogen Vacancies in GdN

Published online by Cambridge University Press:  08 March 2011

Atchara Punya ,
Tawinan Cheiwchanchamnangij ,
Alexander Thiess  and
Walter R. L. Lambrecht
Atchara Punya
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079
Tawinan Cheiwchanchamnangij
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079
Alexander Thiess
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079 German Research School for Simulation Sciences, 52428 Jülich, Germany Institute for Solid State Research and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH-44106-7079
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Abstract

The electronic structure of nitrogen vacancies in gadolinium nitride are studied using the full-potential linearized muffin-tin orbital method in the local spin density approximation with Hubbard U corrections (LSDA+U). The vacancy is found to have two localized defect levels in the gap, one of each spin. The third electron of each vacancy in the neutral state dopes the conduction band. The single positive state is found to be the ground state for Fermi levels located anywhere within the band gap. The vacancy has a net magnetic moment of 1 μB in the neutral charge state. The presence of the vacancy is found to increase the average exchange interactions between Gd atoms and hence the Curie temperature but only by about a factor 2 compared to GdN without vacancies.

Keywords

Gdmagnetic propertiesdefects
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-i04-04
Copyright
Copyright © Materials Research Society 2011

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