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J. Phys. Soc. Jpn. 78 (2009) 083703 (4 pages)  |Previous Article| |Next Article|  |Table of Contents|
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Combined Approach of Density Functional Theory and Quantum Monte Carlo Method to Electron Correlation in Dilute Magnetic Semiconductors

Jun-ichiro Ohe1,2, Yoshihiro Tomoda1, Nejat Bulut1,2, Ryotaro Arita3, Kazuma Nakamura3, and Sadamichi Maekawa1,2

1Institute for Materials Research, Tohoku University, Sendai 980-8577
2CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012
3Department of Applied Physics, University of Tokyo, Bunkyo, Tokyo 113-8656

(Received May 12, 2009; Accepted June 15, 2009; Published July 27, 2009)

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. ©2009 The Physical Society of Japan

URL: http://jpsj.ipap.jp/link?JPSJ/78/083703/
DOI: 10.1143/JPSJ.78.083703


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