Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme

TL;DR

This paper uses first-principles calculations with a corrected-band-gap scheme to determine the local magnetic moment in titanium-doped zinc oxide, revealing its magnetic nature and the influence of Hubbard U corrections.

Contribution

It introduces a first-principles approach with CBGS to accurately calculate magnetic moments in Ti:ZnO, including effects of Hubbard U corrections.

Findings

Magnetic moment of 0.699 μB per dopant

Magnetism originates from impurity band with donor electrons

Hubbard U impacts the magnetic moment

Abstract

The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The results shows that the system is magnetic with the magnetization of 0.699 $\mu_B$ per dopant. The origin of the local magnetic moment is considered to be the impurity band partially occupied by the donor electrons in the conduction band. Further, the impacts of applying Hubbard U to Ti-d orbital on the magnetic moment have been investigated.