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Electronic structure and exchange coupling of Mn impurities in III–V semiconductors

Nature Materials volume 4, pages 838–844 (2005)Cite this article

Abstract

Dilute magnetic semiconductors are without doubt among the most interesting classes of magnetic materials. However, the nature of their electronic structure and magnetic exchange is far from understood, and important discrepancies exist between widely used phenomenological models and first-principles electronic-structure descriptions. Here we apply the ab initio self-interaction-corrected local-spin-density method to study the electronic structure of Mn-doped III–V semiconductors. For (GaMn)As, our results with the (d5+h) configuration agree with the Zener model description and predict p–d exchange that is in good agreement with experiment. The ground state in (GaMn)N and (GaMn)P is the d4 configuration with no intrinsic carriers. If, however, holes are introduced extrinsically, carrier-mediated exchange is possible, but the p–d exchange is predicted to be lower in p-type GaN, as compared with GaP and GaAs. Nevertheless, because of the smaller lattice constant, the estimated Curie temperature is higher than in (GaMn)As, at comparable doping levels.

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Figure 1: The energy differences between different valence configurations of Mn d states.
Figure 2: The Mn-induced spin magnetic moments in Ga–V semiconductors.
Figure 3: The valence and conduction bands DOS in Mn-doped Ga–V semiconductors.
Figure 4: The spin-resolved DOS for Mn d 4 and d 5 configurations in GaN and GaAs semiconductors.
Figure 5: The estimated Curie temperatures for the Mn-doped Ga–V semiconductors.

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Acknowledgements

This research used resources of the Center for Computational Sciences at Oak Ridge National Laboratory. It was supported by the Defense Advanced Research Project Agency as well as by the Division of Materials Science and Engineering of the Office of Basic Energy Sciences, US Department of Energy. Oak Ridge National Laboratory is managed by UT-Batelle, LLC, for the US Department of Energy under Contract No. DE-AC05-00OR22725.

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Authors and Affiliations

  1. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennesee, 37831-6164, USA

    Thomas C. Schulthess

  2. Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK

    Walter M. Temmerman & Zdzislawa Szotek

  3. Center for Materials for Information Technology, University of Alabama, Tuscaloosa, Alabama, 35487-0209, USA

    William H. Butler

  4. Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831, USA

    G. Malcolm Stocks

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Correspondence to Thomas C. Schulthess.

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Schulthess, T., Temmerman, W., Szotek, Z. et al. Electronic structure and exchange coupling of Mn impurities in III–V semiconductors. Nature Mater 4, 838–844 (2005). https://doi.org/10.1038/nmat1509

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