Antônio J R da Silva et al 2004 J. Phys.: Condens. Matter 16 8243 doi:10.1088/0953-8984/16/46/011
First principles study of the ferromagnetism in Ga1−xMnxAs semiconductors
Antônio J R da Silva1, A Fazzio1, Raimundo R dos Santos2 and Luiz E Oliveira3
Show affiliationsWe have performed ab initio calculations within the density-functional theory for Ga1−xMnxAs diluted semiconductors. Total energy results unambiguously show that a quasi-localized 
hole, with predominant p-like character, surrounds the fully polarized Mn 
d5-electrons. The calculations indicate that the holes form a relatively dispersionless impurity band, thus rendering effective-mass descriptions of hole states open to challenge. We obtain estimates both for the s = 1/2 hole and S = 5/2 Mn exchange coupling, and for the distance dependence of the effective Mn–Mn exchange interaction. The results demonstrate that the effective Mn–Mn coupling is always ferromagnetic, and thus non-RKKY, and is intermediated by the antiferromagnetic coupling of each Mn spin to the holes.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 46 (24 November 2004)
Received 16 August 2004, in final form 11 October 2004
Published 5 November 2004
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First principles study of the ferromagnetism in Ga1−xMnxAs semiconductors
Antônio J R da Silva et al 2004 J. Phys.: Condens. Matter 16 8243
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