Ab initio Study of Electronic Structure and Magnetic Properties of Tin Monoxide with Doping and Strain Modulation

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.