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

Abstract

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{sub 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 μ{sub B}/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.

Authors:
;  [1];  [2]; ;  [3]
  1. Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones, Universidad Nacional de Colombia, Bogotá (Colombia)
  2. Facultad de Ciencias Naturales y Matemáticas, Grupo NanoTech, Universidad del Rosario, Bogotá (Colombia)
  3. Grupo de Investigación en Física Aplicada, Departamento de Física, Universidad del Norte, Barranquilla (Colombia)
Publication Date:
OSTI Identifier:
22597833
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CONCENTRATION RATIO; CONFIGURATION; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DOPED MATERIALS; ELECTRONIC STRUCTURE; FABRICATION; FERROMAGNETISM; FORMATION HEAT; GALLIUM ANTIMONIDES; GROUND STATES; MAGNETIC SEMICONDUCTORS; MAGNETIZATION; MANGANESE; P STATES; SPIN ORIENTATION; WAVE PROPAGATION

Citation Formats

Seña, N., Dussan, A., Mesa, F., Castaño, E., and González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co. Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study. United States: N. p., 2016. Web. doi:10.1063/1.4958946.
Seña, N., Dussan, A., Mesa, F., Castaño, E., & González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co. Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study. United States. doi:10.1063/1.4958946.
Seña, N., Dussan, A., Mesa, F., Castaño, E., and González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co. Sun . "Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study". United States. doi:10.1063/1.4958946.
@article{osti_22597833,
title = {Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study},
author = {Seña, N. and Dussan, A. and Mesa, F. and Castaño, E. and González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co},
abstractNote = {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{sub 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 μ{sub B}/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.},
doi = {10.1063/1.4958946},
journal = {Journal of Applied Physics},
number = 5,
volume = 120,
place = {United States},
year = {Sun Aug 07 00:00:00 EDT 2016},
month = {Sun Aug 07 00:00:00 EDT 2016}
}