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

N. Seña, A. Dussan, F. Mesa, E. Castaño, R. González-Hernández

Research output: Contribution to journalArticle

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Abstract

© 2016 Author(s).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 MnGa 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.
Original languageEnglish (US)
Number of pages1
JournalJournal of Applied Physics
Volume120
Issue number5
DOIs
StatePublished - 2016

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electronic structure
energy of formation
ferromagnetism
pseudopotentials
atoms
plane waves
substitutes
magnetic properties
magnetization
fabrication
ground state
configurations
electronics
energy

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Seña, N. ; Dussan, A. ; Mesa, F. ; Castaño, E. ; González-Hernández, R. / Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study. In: Journal of Applied Physics. 2016 ; Vol. 120, No. 5.
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Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study. / Seña, N.; Dussan, A.; Mesa, F.; Castaño, E.; González-Hernández, R.

In: Journal of Applied Physics, Vol. 120, No. 5, 2016.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study

AU - Seña, N.

AU - Dussan, A.

AU - Mesa, F.

AU - Castaño, E.

AU - González-Hernández, R.

PY - 2016

Y1 - 2016

N2 - © 2016 Author(s).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 MnGa 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.

AB - © 2016 Author(s).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 MnGa 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.

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