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Theory of Mn-Ga-H and other acceptor-H complexes in GaAs

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon

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Abstract

Mn doped GaAs is a potentially important material for the construction of dilute-ferromagnetic semiconducting devices. Due to the Mn ions representing both the magnetic ion and acceptor, the addition of hydrogen to selectively passivate Mn ions while retaining the magnetic properties has been suggested. However, the location of the H atom in the defect remains to be determined unambiguously. We present the results of density-functional calculations regarding the structure, vibrational and dilatation effects of X-Ga and X-Ga-H complexes for X=Mn, Be, Mg, and Zn. In all cases, H passivates the acceptor and energetically favors the bond-centered site. Passivated Mn-Ga is found to have a high-spin configuration of S=5/2.

Publication metadata

Author(s): Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2005

Volume: 72

Issue: 11

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.72.115211

DOI: 10.1103/PhysRevB.72.115211

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