First-principle study for influence of normal strain on the magnetic properties of nonmetal adsorbed WSe2 monolayer

In this work, the magnetic properties of the WSe 2 monolayer with different nonmetals (B, C, F, N, and O) are studied by the ab initio calculations. Different behavior shows up by applying the normal strain. Under the normal strain, the magnetism becomes tunable except for the B and O adatoms. Then,...

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Bibliographic Details
Published inFerroelectrics Vol. 568; no. 1; pp. 132 - 142
Main Authors Luo, Min, Xu, Yu-e, Shen, Yuhao
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 17.11.2020
Taylor & Francis Ltd
Subjects
Adatoms
DFT calculations
Ferromagnetism
First principles
Magnetic properties
Magnetism
Monolayers
nonmetal
Nonmetals
Normal strain
strain
WSe2
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Summary:In this work, the magnetic properties of the WSe 2 monolayer with different nonmetals (B, C, F, N, and O) are studied by the ab initio calculations. Different behavior shows up by applying the normal strain. Under the normal strain, the magnetism becomes tunable except for the B and O adatoms. Then, the magnetic coupling between two nonmetals has been checked. A transformation from ferromagnetic (FM) to nonmagnetic (NM) has been observed in two F-adsorbed systems, which could be explained by the p-p hybridization mechanism. Our results provide a theoretical reference for the adsorption on the WSe 2 surfaces.
ISSN:0015-0193
1563-5112
DOI:10.1080/00150193.2020.1811037