Phys. Rev. B 69, 085206 (2004) [5 pages]Local structural distortions and Mn random distributions in (Ga,Mn)As: A first-principles studyReceived 4 June 2003; revised 11 September 2003; published 25 February 2004 The effect of random distribution of Mn atoms on the electronic and magnetic properties of Ga1-xMnxAs with x=0.0625 is studied with Vienna ab initio simulation package. We use a 2×2×2 supercell, in which 64 atoms are included, and two Mn atoms substitute Ga positions. Five different Mn-Mn configurations are considered. Local structural relaxations show that the bond lengths of Mn-As are smaller than those of the nearby Ga-As. The total-energy calculation indicates that because of the inhomogeneous spatial distribution of holes, the ferromagnetic interaction between two Mn ions strongly depends on the direction along the two Mn ions. The inhomogeneous distribution of Mn atoms makes the holes stay in slightly stronger localized states. The value of magnetic moments and their spatial distributions are slightly affected by random distribution of Mn atoms. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.69.085206
DOI:
10.1103/PhysRevB.69.085206
PACS:
75.50.Pp, 71.15.Mb, 71.15.Nc
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