Enhancement of magnetic stability and absorption properties of monolayer NiZr magnetic semiconductor by electric field modulation

Abstract

The effect of the external electric field on the electronic structure, magnetic properties, dielectric function and absorption properties of monolayers NiZr are investigated in this manuscript. It is found that monolayer NiZr exhibits antiferromagnetic, ferrimagnetic, and ferromagnetic properties under the external electric field. The magnetic property is affected by both the crystal field and the external electric field, and the magnetic moment is nonlinearly related to the intensity of the external electric field. Under the electric field −0.01 V/Å and 0.055 V/Å, the ferromagnetism of monolayer NiZr is stable, while is unstable under other electric field. The magnetic property mainly comes from the spin of Zr atom, and the electron transfer between Ni atom and Zr atom is not equal, indicating the existence of free electrons and p-d hybrid orbitals. The Ni d orbital and Zr d orbital are split into dxy, dyz, dxz, dxx-yy, and dzz five orbitals. The Zr dzx and Ni dzy orbital spin are primary contributed to the magnetic properties of monolayers NiZr under electric field of −0.01 V/Å; whereas Zr dxx-yy and Ni dxx-yy orbitals spin contribute primarily under 0.055 V/Å. The dielectric constant and absorption characteristics are increased, the anisotropy is weakened, and the effect of electric field on the absorption characteristics is weakened under the [110] direction electric polarization. Therefore, [110] direction electric polarization is beneficial in improving the absorption characteristics of monolayers NiZr.