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Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet

A recent theoretical work predicted the orthorhombic phase of the V(2)P(2) sheet with the half-metallic electronic property using a linear combination of atomic orbitals (LCAO) basis set based on density functional theory (DFT). However, in the plane-wave DFT method, the tetragonal (t) V(2)P(2) phas...

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Autores principales: Abdullahi, Yusuf Zuntu, Ahmad, Sohail, Ibrahim, Abdullahi Abdu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9043019/
https://www.ncbi.nlm.nih.gov/pubmed/35493135
http://dx.doi.org/10.1039/d1ra07558f
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author Abdullahi, Yusuf Zuntu
Ahmad, Sohail
Ibrahim, Abdullahi Abdu
author_facet Abdullahi, Yusuf Zuntu
Ahmad, Sohail
Ibrahim, Abdullahi Abdu
author_sort Abdullahi, Yusuf Zuntu
collection PubMed
description A recent theoretical work predicted the orthorhombic phase of the V(2)P(2) sheet with the half-metallic electronic property using a linear combination of atomic orbitals (LCAO) basis set based on density functional theory (DFT). However, in the plane-wave DFT method, the tetragonal (t) V(2)P(2) phase is the ground state structure. The total energy of the optimized tetragonal V(2)P(2) is 0.91 eV per cell lower than that of the orthorhombic phase. Herein, we investigated the effects of Hubbard U correction onthe electronic, magnetic, and adsorption properties of the t-V(2)P(2) sheet. The t-V(2)P(2) sheet is found to be dynamically and mechanically stable. The t-V(2)P(2) sheet prefers an antiferromagnetic ground state with an indirect narrowed bandgap of 0.23 eV. The estimated electron mobility in the t-V(2)P(2) sheet at room temperature is approximately 24 times that of a hole. The t-V(2)P(2) sheet exhibits a sizable magnetic anisotropy (MAE) of 69.63 μeV per V atom with in-plane magnetization. Mean-field approximation based on the 2D classical Heisenberg model predicts a high Néel temperature (T(N)) of the t-V(2)P(2) sheet up to 1263 K. The Li atom adsorption on the t-V(2)P(2) sheet shows a transition from semiconductor to metal. Also the Li–V(2)P(2) system has a residual integer magnetic moment of 1 μ(B). Due to strong steric coulomb repulsion, the minimum diffusion energy barrier (E(a)) for the Li-ion on the t-V(2)P(2) surface is high enough to make the Li atom immobile. Our findings demonstrate the potential of the t-V(2)P(2) sheet for antiferromagnetic spintronics and sensing applications.
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spelling pubmed-90430192022-04-28 Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet Abdullahi, Yusuf Zuntu Ahmad, Sohail Ibrahim, Abdullahi Abdu RSC Adv Chemistry A recent theoretical work predicted the orthorhombic phase of the V(2)P(2) sheet with the half-metallic electronic property using a linear combination of atomic orbitals (LCAO) basis set based on density functional theory (DFT). However, in the plane-wave DFT method, the tetragonal (t) V(2)P(2) phase is the ground state structure. The total energy of the optimized tetragonal V(2)P(2) is 0.91 eV per cell lower than that of the orthorhombic phase. Herein, we investigated the effects of Hubbard U correction onthe electronic, magnetic, and adsorption properties of the t-V(2)P(2) sheet. The t-V(2)P(2) sheet is found to be dynamically and mechanically stable. The t-V(2)P(2) sheet prefers an antiferromagnetic ground state with an indirect narrowed bandgap of 0.23 eV. The estimated electron mobility in the t-V(2)P(2) sheet at room temperature is approximately 24 times that of a hole. The t-V(2)P(2) sheet exhibits a sizable magnetic anisotropy (MAE) of 69.63 μeV per V atom with in-plane magnetization. Mean-field approximation based on the 2D classical Heisenberg model predicts a high Néel temperature (T(N)) of the t-V(2)P(2) sheet up to 1263 K. The Li atom adsorption on the t-V(2)P(2) sheet shows a transition from semiconductor to metal. Also the Li–V(2)P(2) system has a residual integer magnetic moment of 1 μ(B). Due to strong steric coulomb repulsion, the minimum diffusion energy barrier (E(a)) for the Li-ion on the t-V(2)P(2) surface is high enough to make the Li atom immobile. Our findings demonstrate the potential of the t-V(2)P(2) sheet for antiferromagnetic spintronics and sensing applications. The Royal Society of Chemistry 2021-10-28 /pmc/articles/PMC9043019/ /pubmed/35493135 http://dx.doi.org/10.1039/d1ra07558f Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Abdullahi, Yusuf Zuntu
Ahmad, Sohail
Ibrahim, Abdullahi Abdu
Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet
title Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet
title_full Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet
title_fullStr Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet
title_full_unstemmed Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet
title_short Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V(2)P(2) sheet
title_sort effects of the hubbard u correction on the electronic and magnetic properties of the tetragonal v(2)p(2) sheet
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9043019/
https://www.ncbi.nlm.nih.gov/pubmed/35493135
http://dx.doi.org/10.1039/d1ra07558f
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