First-principles study of the electronic and optical properties of a new metallic MoAlB

The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states i...

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Autores principales: Li, Xiaohong, Cui, Hongling, Zhang, Ruizhou
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5177879/
https://www.ncbi.nlm.nih.gov/pubmed/28004833
http://dx.doi.org/10.1038/srep39790
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author Li, Xiaohong
Cui, Hongling
Zhang, Ruizhou
author_facet Li, Xiaohong
Cui, Hongling
Zhang, Ruizhou
author_sort Li, Xiaohong
collection PubMed
description The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0–23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV.
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spelling pubmed-51778792016-12-29 First-principles study of the electronic and optical properties of a new metallic MoAlB Li, Xiaohong Cui, Hongling Zhang, Ruizhou Sci Rep Article The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0–23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV. Nature Publishing Group 2016-12-22 /pmc/articles/PMC5177879/ /pubmed/28004833 http://dx.doi.org/10.1038/srep39790 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Li, Xiaohong
Cui, Hongling
Zhang, Ruizhou
First-principles study of the electronic and optical properties of a new metallic MoAlB
title First-principles study of the electronic and optical properties of a new metallic MoAlB
title_full First-principles study of the electronic and optical properties of a new metallic MoAlB
title_fullStr First-principles study of the electronic and optical properties of a new metallic MoAlB
title_full_unstemmed First-principles study of the electronic and optical properties of a new metallic MoAlB
title_short First-principles study of the electronic and optical properties of a new metallic MoAlB
title_sort first-principles study of the electronic and optical properties of a new metallic moalb
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5177879/
https://www.ncbi.nlm.nih.gov/pubmed/28004833
http://dx.doi.org/10.1038/srep39790
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