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First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications

Asif Mahmood, Shahid M. Ramay, Waheed Al-Masry, Charlie Dunnill Orcid Logo, Najib Y.A. Al-Garadi

Journal of Materials Research and Technology, Volume: 9, Issue: 6, Pages: 16159 - 16166

Swansea University Author: Charlie Dunnill Orcid Logo

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DOI (Published version): 10.1016/j.jmrt.2020.11.063

Abstract

We explored electronic spin-dependent physical aspects of ferromagnetic HgCr2Z4 (Z = S, Se) spinels using density functional theory (DFT) for spintronic and energy storage applications. In calculations of structural, electronic, magnetic, and transport aspects, we used Perdew-Burke-Ernzerhof general...

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Published in: Journal of Materials Research and Technology
ISSN: 2238-7854
Published: Elsevier BV 2020
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URI: https://cronfa.swan.ac.uk/Record/cronfa55811
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spelling 2021-01-26T16:56:35.3120110 v2 55811 2020-12-03 First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications 0c4af8958eda0d2e914a5edc3210cd9e 0000-0003-4052-6931 Charlie Dunnill Charlie Dunnill true false 2020-12-03 CHEG We explored electronic spin-dependent physical aspects of ferromagnetic HgCr2Z4 (Z = S, Se) spinels using density functional theory (DFT) for spintronic and energy storage applications. In calculations of structural, electronic, magnetic, and transport aspects, we used Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA) plus modified Becke-Johnson (mBJ) potential. To calculate structural parameters, we optimized both spinels in the ferromagnetic phase and our predicted data of structural parameters show good comparison with existing experimental data. Also, the calculated negative formation energy confirms the structural stability of the studied spinels. Analyzingferromagnetic nature of studied spinels based on exchange splitting energy and magnetic parameters, we used mBJ potential to calculate band structure (BS) and density of states (DOS). By exploring DOS, we found the dominant role of electrons spin has been shown by negative indirect exchange energy Δx(pd) values and the fulfillment of the condition Δx(d) >ΔEcry. In addition, exchange constants (N0α and N0β) and magnetic moments were also calculated to ensure their ferromagnetism in studied spinels. Further, the exploration for the influence of electrons spin on electronic transport aspects has been done by investigating electrical and thermal conductivities, Seebeck coefficient, and power factor by using classical Boltzmann transport theory. Journal Article Journal of Materials Research and Technology 9 6 16159 16166 Elsevier BV 2238-7854 Density functional theory, Spin polarization, Ferromagnetism, Exchange splitting mechanism, Figure of merit (ZT), energy storage system applications 1 11 2020 2020-11-01 10.1016/j.jmrt.2020.11.063 COLLEGE NANME Chemical Engineering COLLEGE CODE CHEG Swansea University 2021-01-26T16:56:35.3120110 2020-12-03T09:55:11.4125280 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemical Engineering Asif Mahmood 1 Shahid M. Ramay 2 Waheed Al-Masry 3 Charlie Dunnill 0000-0003-4052-6931 4 Najib Y.A. Al-Garadi 5 55811__19187__19528182ab06416393dddde40f6e1b31.pdf 55811.pdf 2021-01-26T16:55:04.3387237 Output 2660819 application/pdf Version of Record true © 2020 The Authors. This is an open access article under the CC BY-NC-ND license true eng http://creativecommons.org/licenses/by-nc-nd/4.0/
title First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
spellingShingle First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
Charlie Dunnill
title_short First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
title_full First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
title_fullStr First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
title_full_unstemmed First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
title_sort First-principle computations of ferromagnetic HgCr2Z4 (Z = S, Se) spinels for spintronic and energy storage system applications
author_id_str_mv 0c4af8958eda0d2e914a5edc3210cd9e
author_id_fullname_str_mv 0c4af8958eda0d2e914a5edc3210cd9e_***_Charlie Dunnill
author Charlie Dunnill
author2 Asif Mahmood
Shahid M. Ramay
Waheed Al-Masry
Charlie Dunnill
Najib Y.A. Al-Garadi
format Journal article
container_title Journal of Materials Research and Technology
container_volume 9
container_issue 6
container_start_page 16159
publishDate 2020
institution Swansea University
issn 2238-7854
doi_str_mv 10.1016/j.jmrt.2020.11.063
publisher Elsevier BV
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Chemical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemical Engineering
document_store_str 1
active_str 0
description We explored electronic spin-dependent physical aspects of ferromagnetic HgCr2Z4 (Z = S, Se) spinels using density functional theory (DFT) for spintronic and energy storage applications. In calculations of structural, electronic, magnetic, and transport aspects, we used Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA) plus modified Becke-Johnson (mBJ) potential. To calculate structural parameters, we optimized both spinels in the ferromagnetic phase and our predicted data of structural parameters show good comparison with existing experimental data. Also, the calculated negative formation energy confirms the structural stability of the studied spinels. Analyzingferromagnetic nature of studied spinels based on exchange splitting energy and magnetic parameters, we used mBJ potential to calculate band structure (BS) and density of states (DOS). By exploring DOS, we found the dominant role of electrons spin has been shown by negative indirect exchange energy Δx(pd) values and the fulfillment of the condition Δx(d) >ΔEcry. In addition, exchange constants (N0α and N0β) and magnetic moments were also calculated to ensure their ferromagnetism in studied spinels. Further, the exploration for the influence of electrons spin on electronic transport aspects has been done by investigating electrical and thermal conductivities, Seebeck coefficient, and power factor by using classical Boltzmann transport theory.
published_date 2020-11-01T04:10:17Z
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score 11.017797

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