Electronic Structure and Ferromagnetic Transition Temperature of Ga1– xMnxAs in the Nonempirical Local Exchange Method

— Density functional theory (DFT) calculations have been used to study the band structure and density of states of a Ga 1   – x Mn x As diluted magnetic semiconductor. It has been shown that some of the Mn 3 d states are hybridized with the valence band at the Fermi level. Magnetic properties have b...

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Bibliographic Details
Published in:Inorganic materials 2019, Vol.55 (1), p.1-8
Main Authors: Yarzhemsky, V. G., Murashov, S. V., Izotov, A. D.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Industrial Chemistry/Chemical Engineering
Inorganic Chemistry
Materials Science
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Summary:— Density functional theory (DFT) calculations have been used to study the band structure and density of states of a Ga 1   – x Mn x As diluted magnetic semiconductor. It has been shown that some of the Mn 3 d states are hybridized with the valence band at the Fermi level. Magnetic properties have been calculated by a multiscale method using DFT densities of states and exchange integrals calculated for a Mn atom by the Hartree–Fock method. The theoretical ferromagnetic transition temperature T C of Ga 0.9375 Mn 0.0625 As agrees with experimental data. Keywords: spintronic materials, diluted magnetic semiconductor, GaAs, Mn, density functional method, density of states, band structure
ISSN:0020-1685
1608-3172
DOI:10.1134/S0020168519010187