Electronic and magnetic properties of Ga1-xMnxAs: Role of Mn defect bands

Yu Jun Zhao, W. T. Geng, K. T. Park, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)


Ga1-xMnxAs and related semiconductors are under intense investigation for the purpose of understanding the ferromagnetism in these materials, pursuing higher TC, and, finally, for realizing semiconductor electronic devices that use both charge and spin. In this work, the electronic and magnetic structures of Ga1-xMnxAs (x = 3.125%, 6.25%, 12.5%, 25.0%, 50.0%) are studied by first-principles full-potential linearized augmented plane wave calculations with the generalized-gradient approximation. The ferromagnetic state is lower in energy than the paramagnetic and antiferromagnetic states. It is confirmed that Mn atoms stay magnetic with well localized magnetic moments. The calculated band structure shows that Mn doping also forms defect bands, and makes (Ga,Mn)As p-type conducting by providing holes. Furthermore, an s-d population inversion is found in the Mn electronic configuration, which results from the strong Mn p-d mixing. The induced As moments are substantial (about - 0.15μB per Mn atom, and almost independent of x) - in accord with a recent observed negative As magnetic circular dichroism signal.

Original languageEnglish
Article number035207
Pages (from-to)352071-352076
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
Publication statusPublished - 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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