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Title: Ab Initio Theoretical Prediction of Structural, Electronic, and Magnetic Properties in the 3d (Mn)-Doped Zinc-Blende MgSe: A DFT-mBJ Approach

Abstract

In this paper, we have investigated the structural, electronic, and magnetic properties of magnesium selenium (MgSe) doped with transition metal manganese (Mn) impurity in the cubic diluted magnetic semiconductor (DMS) zinc blende structure. The compounds which we are interested are as Mg{sub 1−x}Mn{sub x}Se where x change between 0 and 1 by step 0.25. All properties are studied, using first-principles calculation of density functional theory under the framework of the full-potential linearized augmented plane waver (FP-LAPW). In our study, we employed the Wu-Cohen generalized approximation (WC-GGA) to optimize the crystal structure, whereas Tran-Blaha modified Becke-Johnson potential (TB-mBJ) as a new functional was applied to compute the electronic and magnetic properties in order to get some better degree of precision. The electronic band structures and density of state plots reveal ferromagnetic semiconducting behavior in these compounds, and the exchange constants N{sub 0}α and N{sub 0}β are calculated to validate the effects resulting from exchange splitting process. Moreover, for each concentration x, the value of total magnetic moment has been estimated to equal to 5 μ{sub B}. The important magnetic moments values obtained in these compounds indicate the potential for their use in spintronic devices.

Authors:
; ;  [1]
  1. Université 8 Mai 1945 Guelma, Laboratoire de Physique des Matériaux (Algeria)
Publication Date:
OSTI Identifier:
22773961
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 7; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACCURACY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DOPED MATERIALS; MAGNESIUM; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETIC SEMICONDUCTORS; MANGANESE; SELENIUM; WAVE PROPAGATION; ZINC SULFIDES

Citation Formats

Bordjiba, Zeyneb, Meddour, Athmane, and Bourouis, Chahrazed. Ab Initio Theoretical Prediction of Structural, Electronic, and Magnetic Properties in the 3d (Mn)-Doped Zinc-Blende MgSe: A DFT-mBJ Approach. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4495-5.
Bordjiba, Zeyneb, Meddour, Athmane, & Bourouis, Chahrazed. Ab Initio Theoretical Prediction of Structural, Electronic, and Magnetic Properties in the 3d (Mn)-Doped Zinc-Blende MgSe: A DFT-mBJ Approach. United States. doi:10.1007/S10948-017-4495-5.
Bordjiba, Zeyneb, Meddour, Athmane, and Bourouis, Chahrazed. Sun . "Ab Initio Theoretical Prediction of Structural, Electronic, and Magnetic Properties in the 3d (Mn)-Doped Zinc-Blende MgSe: A DFT-mBJ Approach". United States. doi:10.1007/S10948-017-4495-5.
@article{osti_22773961,
title = {Ab Initio Theoretical Prediction of Structural, Electronic, and Magnetic Properties in the 3d (Mn)-Doped Zinc-Blende MgSe: A DFT-mBJ Approach},
author = {Bordjiba, Zeyneb and Meddour, Athmane and Bourouis, Chahrazed},
abstractNote = {In this paper, we have investigated the structural, electronic, and magnetic properties of magnesium selenium (MgSe) doped with transition metal manganese (Mn) impurity in the cubic diluted magnetic semiconductor (DMS) zinc blende structure. The compounds which we are interested are as Mg{sub 1−x}Mn{sub x}Se where x change between 0 and 1 by step 0.25. All properties are studied, using first-principles calculation of density functional theory under the framework of the full-potential linearized augmented plane waver (FP-LAPW). In our study, we employed the Wu-Cohen generalized approximation (WC-GGA) to optimize the crystal structure, whereas Tran-Blaha modified Becke-Johnson potential (TB-mBJ) as a new functional was applied to compute the electronic and magnetic properties in order to get some better degree of precision. The electronic band structures and density of state plots reveal ferromagnetic semiconducting behavior in these compounds, and the exchange constants N{sub 0}α and N{sub 0}β are calculated to validate the effects resulting from exchange splitting process. Moreover, for each concentration x, the value of total magnetic moment has been estimated to equal to 5 μ{sub B}. The important magnetic moments values obtained in these compounds indicate the potential for their use in spintronic devices.},
doi = {10.1007/S10948-017-4495-5},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 7,
volume = 31,
place = {United States},
year = {2018},
month = {7}
}