Jump to main content
Jump to site search


First-principle study of Ga-vacancy induced magnetism in β-Ga2O3

Abstract

First principle calculations based on density functional theory were performed to study the electronic structure and magnetic properties of the β-Ga2O3 with the presence of cation vacancies. We investigated two kinds of Ga vacancies at different symmetry sites and the consequent structural distortion and defect states. We found that both the six-fold coordinated octahedral site and the four-fold coordinated tetrahedral site vacancies can lead to a spin polarized ground state. Furthermore, the calculation identified a relationship between the spin polarization and the charge states of the vacancies, which might be explained by a molecular orbital model consisting of the uncompensated O2- 2p dangling bonds. The calculations for the two vacancies system also indicated a potential long-range ferromagnetic order which is beneficial to the potential spintronics application.

Back to tab navigation

Supplementary files

Publication details

The article was received on 01 Jun 2017, accepted on 02 Oct 2017 and first published on 02 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP03675B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
  •   Request permissions

    First-principle study of Ga-vacancy induced magnetism in β-Ga2O3

    Y. Yang, J. Zhang, S. Hu, Y. We, J. Zhang, W. Ren and S. Cao, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03675B

Search articles by author

Spotlight

Advertisements