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

Resultado de la investigación: Contribución a RevistaArtículo

5 Citas (Scopus)

Resumen

© 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.
Idioma originalEnglish (US)
Número de páginas1
PublicaciónJournal of Applied Physics
Volumen120
N.º5
DOI
EstadoPublished - 2016

Huella dactilar

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. En: Journal of Applied Physics. 2016 ; Vol. 120, N.º 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.

En: Journal of Applied Physics, Vol. 120, N.º 5, 2016.

Resultado de la investigación: Contribución a RevistaArtículo

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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JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

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