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Theory of Mn-doped II-II-V semiconductors

J. K. Glasbrenner1, I. Žutić2, and I. I. Mazin3

  • 1National Research Council/Code 6393, Naval Research Laboratory, Washington, DC 20375, USA
  • 2Department of Physics, University at Buffalo, State University of New York, New York 14260, USA
  • 3Code 6393, Naval Research Laboratory, Washington, DC 20375, USA

Phys. Rev. B 90, 140403(R) – Published 13 October, 2014

DOI: https://doi.org/10.1103/PhysRevB.90.140403

Abstract

A recently discovered magnetic semiconductor Ba1−xKx(Zn1−yMny)2As2, with its decoupled spin and charge doping, provides a unique opportunity to elucidate the microscopic origin of the magnetic interaction and ordering in dilute magnetic semiconductors (DMSs). We show that (i) the conventional density functional theory accurately describes this material, and (ii) the magnetic interaction emerges from the competition of the short-range superexchange and a longer-range interaction mediated by the itinerant As holes, coupled to Mn via the Schrieffer-Wolff p−d interaction representing an effective Hund's rule coupling JHeff. The key difference between the classical double exchange and the actual interaction in DMSs is that an effective JHeff, as opposed to the standard Hund's coupling JH, depends on the Mn d-band position with respect to the Fermi level, and thus allows tuning of the magnetic interactions. The physically transparent description of this material may also be applicable in more complicated DMS systems.

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