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Title: Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study

Abstract

Using a composition of first-principle density functional theory (DFT) calculations and Monte Carlo simulation with the calculation within the self-interaction-correction local-density approximation, the electronic, magnetic, and optical properties of doped and co-doped GaN (Ga{sub 1−x}Cr{sub x}N, Ga{sub 1−x}Ni{sub x}N) and GaN (Ga{sub 1−2x}Cr{sub x}Ni{sub x}N) (x = 0.03 and 0.06), respectively, have been investigated. Our results have proven that the half-metallic ferromagnetic state still persists of co-doped GaN. In comparing the total energies, ab initio calculations certify the magnetic-state stability of the ferromagnetic phase compared with the spin-glass state. The exchange interactions obtained from the ab initio calculations were used as input parameters in a classical Ising model by Monte Carlo simulation to confirm the half-metallic ferromagnetic states with high Neel temperature.

Authors:
; ;  [1];  [2]; ;  [1]; ;  [2];  [3]
  1. Mohammed V University, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI) (Morocco)
  2. Mohammed V University, Équipe des semi-conducteurs et technologie des capteur d’environnement STCE, Centre de Recherche en Énergie, Faculty of Sciences (Morocco)
  3. MAScIR, Institute for Nanomaterials and Nanotechnologies (Morocco)
Publication Date:
OSTI Identifier:
22776966
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 4; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; 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; CHROMIUM; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; EXCHANGE INTERACTIONS; GALLIUM NITRIDES; ISING MODEL; MAGNETIC PROPERTIES; MONTE CARLO METHOD; NEEL TEMPERATURE; NICKEL; OPTICAL PROPERTIES; SEMICONDUCTOR MATERIALS; SILICON CARBIDES; SPIN GLASS STATE

Citation Formats

Salmani, E., Laghrissi, A., Lamouri, R., Rouchdi, M., E-mail: rouchdi.mus@gmail.com, Dehmani, M., Ez-Zahraouy, H., Hassanain, N., Mzerd, A., and Benyoussef, A. Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4287-Y.
Salmani, E., Laghrissi, A., Lamouri, R., Rouchdi, M., E-mail: rouchdi.mus@gmail.com, Dehmani, M., Ez-Zahraouy, H., Hassanain, N., Mzerd, A., & Benyoussef, A. Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study. United States. doi:10.1007/S10948-017-4287-Y.
Salmani, E., Laghrissi, A., Lamouri, R., Rouchdi, M., E-mail: rouchdi.mus@gmail.com, Dehmani, M., Ez-Zahraouy, H., Hassanain, N., Mzerd, A., and Benyoussef, A. Sun . "Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study". United States. doi:10.1007/S10948-017-4287-Y.
@article{osti_22776966,
title = {Theoretical Study of Doped and Co-doped Gallium Nitride with (Cr, Ni): an LDA-SIC and Monte Carlo Study},
author = {Salmani, E. and Laghrissi, A. and Lamouri, R. and Rouchdi, M., E-mail: rouchdi.mus@gmail.com and Dehmani, M. and Ez-Zahraouy, H. and Hassanain, N. and Mzerd, A. and Benyoussef, A.},
abstractNote = {Using a composition of first-principle density functional theory (DFT) calculations and Monte Carlo simulation with the calculation within the self-interaction-correction local-density approximation, the electronic, magnetic, and optical properties of doped and co-doped GaN (Ga{sub 1−x}Cr{sub x}N, Ga{sub 1−x}Ni{sub x}N) and GaN (Ga{sub 1−2x}Cr{sub x}Ni{sub x}N) (x = 0.03 and 0.06), respectively, have been investigated. Our results have proven that the half-metallic ferromagnetic state still persists of co-doped GaN. In comparing the total energies, ab initio calculations certify the magnetic-state stability of the ferromagnetic phase compared with the spin-glass state. The exchange interactions obtained from the ab initio calculations were used as input parameters in a classical Ising model by Monte Carlo simulation to confirm the half-metallic ferromagnetic states with high Neel temperature.},
doi = {10.1007/S10948-017-4287-Y},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 4,
volume = 31,
place = {United States},
year = {2018},
month = {4}
}