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Title: Ab Initio Study of Structural, Electronic, and Magnetic Properties of A{sub 1−x}{sup III}Mn{sub x}B{sup VI}: In{sub 1−x}Mn{sub x}S-Diluted Magnetic Semiconductor

Abstract

First-principles density functional calculations on the new class of diluted magnetic semiconductor A{sub 1−x}{sup III}Mn{sub x}B{sup VI} In{sub 1−x}Mn{sub x}S for x = 0.25 and 0.5 are investigated to study the structural, electronic, and magnetic properties, employing the full-potential linearized augmented plane wave method. Electronic band structures and density of states revealed a half-metallic character of In{sub 1−x}Mn{sub x}S and show the stability of anti-ferromagnetic states as compared with ferromagnetic states. The calculated exchange constants J{sub dd} are in good agreement with experimental and theoretical results on magnetic properties of single crystalline A{sub 1−x}{sup III}Mn{sub x}B{sup VI} in the anti-ferromagnetic case. Our predicated calculations on the s,p-d exchange constants N{sub 0}α and N{sub 0}β show that they are lower than in A{sub 1−x}{sup II}Mn{sub x}B{sup VI} DMS. The local environment is found tetrahedral as in the II–VI DMS and other (III,Mn) VI compounds. The total magnetic moment for In{sub 1−x}Mn{sub x}S for different concentrations is in accordance with the exact value 5 μ{sub B} and comes mainly from impurity Mn. The local magnetic moments of Mn ions are reduced from their free space charges values due to the p-d hybridization which produces small magnetic moments on the nonmagnetic In and Smore » sites. The Curie temperature of In{sub 1−x}Mn{sub x}S is calculated within the mean field approximation and compared with other DMS systems.« less

Authors:
;  [1]
  1. Quassim University, Physics Department, College of Science and Arts (Saudi Arabia)
Publication Date:
OSTI Identifier:
22782483
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; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; CURIE POINT; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ECOLOGICAL CONCENTRATION; ELECTRONIC STRUCTURE; HYBRIDIZATION; INDIUM COMPOUNDS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETIC SEMICONDUCTORS; MANGANESE COMPOUNDS; MEAN-FIELD THEORY; MONOCRYSTALS; SPACE CHARGE; SPIN EXCHANGE; STABILITY; SULFUR COMPOUNDS; WAVE PROPAGATION

Citation Formats

Abdallah, Houda Ben, E-mail: bhouda02@yahoo.fr, Ouerghui, Walid, and Saad, Khaled Ben. Ab Initio Study of Structural, Electronic, and Magnetic Properties of A{sub 1−x}{sup III}Mn{sub x}B{sup VI}: In{sub 1−x}Mn{sub x}S-Diluted Magnetic Semiconductor. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4431-8.
Abdallah, Houda Ben, E-mail: bhouda02@yahoo.fr, Ouerghui, Walid, & Saad, Khaled Ben. Ab Initio Study of Structural, Electronic, and Magnetic Properties of A{sub 1−x}{sup III}Mn{sub x}B{sup VI}: In{sub 1−x}Mn{sub x}S-Diluted Magnetic Semiconductor. United States. doi:10.1007/S10948-017-4431-8.
Abdallah, Houda Ben, E-mail: bhouda02@yahoo.fr, Ouerghui, Walid, and Saad, Khaled Ben. Sun . "Ab Initio Study of Structural, Electronic, and Magnetic Properties of A{sub 1−x}{sup III}Mn{sub x}B{sup VI}: In{sub 1−x}Mn{sub x}S-Diluted Magnetic Semiconductor". United States. doi:10.1007/S10948-017-4431-8.
@article{osti_22782483,
title = {Ab Initio Study of Structural, Electronic, and Magnetic Properties of A{sub 1−x}{sup III}Mn{sub x}B{sup VI}: In{sub 1−x}Mn{sub x}S-Diluted Magnetic Semiconductor},
author = {Abdallah, Houda Ben, E-mail: bhouda02@yahoo.fr and Ouerghui, Walid and Saad, Khaled Ben},
abstractNote = {First-principles density functional calculations on the new class of diluted magnetic semiconductor A{sub 1−x}{sup III}Mn{sub x}B{sup VI} In{sub 1−x}Mn{sub x}S for x = 0.25 and 0.5 are investigated to study the structural, electronic, and magnetic properties, employing the full-potential linearized augmented plane wave method. Electronic band structures and density of states revealed a half-metallic character of In{sub 1−x}Mn{sub x}S and show the stability of anti-ferromagnetic states as compared with ferromagnetic states. The calculated exchange constants J{sub dd} are in good agreement with experimental and theoretical results on magnetic properties of single crystalline A{sub 1−x}{sup III}Mn{sub x}B{sup VI} in the anti-ferromagnetic case. Our predicated calculations on the s,p-d exchange constants N{sub 0}α and N{sub 0}β show that they are lower than in A{sub 1−x}{sup II}Mn{sub x}B{sup VI} DMS. The local environment is found tetrahedral as in the II–VI DMS and other (III,Mn) VI compounds. The total magnetic moment for In{sub 1−x}Mn{sub x}S for different concentrations is in accordance with the exact value 5 μ{sub B} and comes mainly from impurity Mn. The local magnetic moments of Mn ions are reduced from their free space charges values due to the p-d hybridization which produces small magnetic moments on the nonmagnetic In and S sites. The Curie temperature of In{sub 1−x}Mn{sub x}S is calculated within the mean field approximation and compared with other DMS systems.},
doi = {10.1007/S10948-017-4431-8},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 7,
volume = 31,
place = {United States},
year = {2018},
month = {7}
}