1. Ab initio Study of Electronic Structure and Magnetic Properties of Tin Monoxide with Doping and Strain Modulation.
- Author
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Hao, Zhi, Yue, Yunliang, Ren, Zhixuan, Ren, Jie, and Wang, Min
- Subjects
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MAGNETIC structure , *MAGNETIC properties , *COPPER , *MAGNETIC moments , *TIN , *ELECTRONIC structure - Abstract
The electronic structure and magnetic properties of SnO monolayer doped with metal atoms (Cu or Zn) are investigated using first-principles calculations. Firstly, it is easier to form the substitution doping under oxygen-rich conditions, the formation energy of Zn-dopant is lower than that of Cu-dopant. Doping Zn atom gives rise to no magnetism. However, the magnetism is caused by Cu doping with magnetic moment of 1 µB, mainly due to the hybridization of Cu-3d and O-2p orbitals from the perspective of electronic structure. Researches on magnetic coupling of Cu atoms at different distances indicate the Cu-Cu are coupled mainly antiferromagnetically while it is ferromagnetic at the distance of 7.592 Å. Moreover, the magnetic moment of the Cu-doped SnO monolayer remains 1 µB, subjected to biaxial symmetric strains. The magnetic moments are also produced by Cu and O atoms. The Zn-doped SnO monolayer is inert, and the magnetism is still absent when strain is applied. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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