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

  title={Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme},
  author={Bin Shao and Hong Liu and Jian Wu and Xu Zuo},
  journal={Journal of Applied Physics},
  • B. ShaoHong Liu X. Zuo
  • Published 6 February 2012
  • Physics, Materials Science
  • Journal of Applied Physics
The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The result shows that the system is magnetic with the magnetization of 0.699 μB 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. 
7 Citations

Figures and Tables from this paper

Ab initio study of magnetic anisotropy in cobalt doped zinc oxide with electron-filling

Based on first-principles calculation, it has been predicted that the magnetic anisotropy energy (MAE) in Co-doped ZnO (Co:ZnO) depends on electron-filling. Results show that the charge neutral

The Electronic Structures and Ferromagnetism of Cu-Doped ZnO: the First-Principle Calculation Study

We have carried out first-principle spin-polarized calculations to investigate the electronic structures and the magnetic properties of Cu-doped wurtzite ZnO. It was found that the CuZn substitution

First‐principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)1/(SiC)1 and (KC)1/(SiC)1 in wurtzite structure

First‐principles density‐functional calculations are performed to investigate the electronic structure and magnetic properties of d0 magnetic short‐period heterostructures (MC)1/(SiC)1 (0001) (M = Ca



Theoretical description of carrier mediated magnetism in cobalt doped ZnO.

This work examines limitations of the band theory approach to stabilization of ferromagnetism in ZnO, and explains the contradictions in previous studies, which drastically overestimate the doping threshold for magnetic ordering.

Anisotropic ferromagnetism in substituted zinc oxide.

Results are interpreted in terms of a spin-split donor impurity-band model, which can account for ferromagnetism in insulating or conducting high-k oxides with concentrations of magnetic ions that lie far below the percolation threshold.

Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO

-induced levels is incorrect due tospurious charge spilling into the misrepresented host conduction band, and have only considered magnetismand carrier doping separately. We employ a

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

We demonstrate how by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide it is possible to improve the description of both electron energy loss spectra and

Charge self-regulation upon changing the oxidation state of transition metals in insulators

It is shown that signatures of oxidation states and multivalence—such as X-ray photoemission core-level shifts, ionic radii and variations in local magnetization—that have often been interpreted as literal charge transfer are instead a consequence of the negative-feedback charge regulation.

Generalized Gradient Approximation Made Simple.

A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.