Combined Approach of Density Functional Theory and Quantum Monte Carlo Method to Electron Correlation in Dilute Magnetic Semiconductors

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  • Ohe Jun-ichiro
    Institute for Materials Research, Tohoku University CREST, Japan Science and Technology Agency (JST)
  • Tomoda Yoshihiro
    Institute for Materials Research, Tohoku University
  • Bulut Nejat
    Institute for Materials Research, Tohoku University CREST, Japan Science and Technology Agency (JST)
  • Arita Ryotaro
    Department of Applied Physics, University of Tokyo
  • Nakamura Kazuma
    Department of Applied Physics, University of Tokyo
  • Maekawa Sadamichi
    Institute for Materials Research, Tohoku University CREST, Japan Science and Technology Agency (JST)

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We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane–Anderson model parameterized by density-functional calculations is presented and solved with the Hirsch–Fye quantum Monte Carlo algorithm. Results well reproduce experimental results in the dilute limit. When the chemical potential is located between the top of the valence band and an impurity bound state, a long-range ferromagnetic correlations between the impurities, mediated by antiferromagnetic impurity–host couplings, are drastically developed. We observe an anisotropic character in local density of states at the impurity-bound-state energy, which is consistent with the STM measurements. The presented combined approach thus offers a firm starting point for realistic calculations of the various family of dilute magnetic semiconductors.

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