First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes

[Image: see text] Massive attention has been paid to MXenes due to their intriguing properties and potential diverse applications. Extensive studies using first-principles calculations on the electronic structures of MXenes Cr(2)CO(2) and Cr(2)NO(2) were performed in this paper. Based on the accurat...

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Autores principales: Tan, Zhiyun, Fang, Zhenxing, Li, Baihai, Yang, Youchang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7557974/
https://www.ncbi.nlm.nih.gov/pubmed/33073110
http://dx.doi.org/10.1021/acsomega.0c03176
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author Tan, Zhiyun
Fang, Zhenxing
Li, Baihai
Yang, Youchang
author_facet Tan, Zhiyun
Fang, Zhenxing
Li, Baihai
Yang, Youchang
author_sort Tan, Zhiyun
collection PubMed
description [Image: see text] Massive attention has been paid to MXenes due to their intriguing properties and potential diverse applications. Extensive studies using first-principles calculations on the electronic structures of MXenes Cr(2)CO(2) and Cr(2)NO(2) were performed in this paper. Based on the accurate Heyd–Scuseria–Ernzerhof (HSE) calculations, Cr(2)CO(2) is clarified to be a ferromagnetic semiconductor; meanwhile, Cr(2)NO(2) is a half-metallic material, which is consistent with previous results. In particular, by analyzing the contribution of the orbitals to the band structures and density of states, the basic mechanism of ferromagnetism was analyzed in detail. Our theoretical work might promote the spintronics study and application of Cr-contained MXenes.
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spelling pubmed-75579742020-10-16 First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes Tan, Zhiyun Fang, Zhenxing Li, Baihai Yang, Youchang ACS Omega [Image: see text] Massive attention has been paid to MXenes due to their intriguing properties and potential diverse applications. Extensive studies using first-principles calculations on the electronic structures of MXenes Cr(2)CO(2) and Cr(2)NO(2) were performed in this paper. Based on the accurate Heyd–Scuseria–Ernzerhof (HSE) calculations, Cr(2)CO(2) is clarified to be a ferromagnetic semiconductor; meanwhile, Cr(2)NO(2) is a half-metallic material, which is consistent with previous results. In particular, by analyzing the contribution of the orbitals to the band structures and density of states, the basic mechanism of ferromagnetism was analyzed in detail. Our theoretical work might promote the spintronics study and application of Cr-contained MXenes. American Chemical Society 2020-10-01 /pmc/articles/PMC7557974/ /pubmed/33073110 http://dx.doi.org/10.1021/acsomega.0c03176 Text en This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Tan, Zhiyun
Fang, Zhenxing
Li, Baihai
Yang, Youchang
First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes
title First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes
title_full First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes
title_fullStr First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes
title_full_unstemmed First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes
title_short First-Principles Study of the Ferromagnetic Properties of Cr(2)CO(2) and Cr(2)NO(2) MXenes
title_sort first-principles study of the ferromagnetic properties of cr(2)co(2) and cr(2)no(2) mxenes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7557974/
https://www.ncbi.nlm.nih.gov/pubmed/33073110
http://dx.doi.org/10.1021/acsomega.0c03176
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