Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study

We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method...

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Bibliographic Details
Published in:Journal of applied physics 2016-08, Vol.120 (5)
Main Authors: Seña, N., Dussan, A., Mesa, F., Castaño, E., González-Hernández, R.
Format: Article
Language:English
Subjects:
Antimony
Applied physics
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
CONCENTRATION RATIO
CONFIGURATION
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
Dopants
DOPED MATERIALS
Electronic properties
ELECTRONIC STRUCTURE
FABRICATION
FERROMAGNETISM
First principles
FORMATION HEAT
Free energy
GALLIUM ANTIMONIDES
GROUND STATES
Heat of formation
Magnetic properties
MAGNETIC SEMICONDUCTORS
Magnetism
MAGNETIZATION
MANGANESE
Mathematical analysis
P STATES
Semiconductors
SPIN ORIENTATION
WAVE PROPAGATION
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Summary:We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the Mn Ga substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μB /Mn-atom. The results indicate that the magnetic ground state originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4958946