Jump to main content
Jump to site search

Issue 93, 2014
Previous Article Next Article

An ab initio study on the electronic and magnetic properties of MgO with intrinsic defects

Author affiliations

Abstract

Using ab initio calculations based on density functional theory with PBEsol/PBEsol + U method, the electronic and magnetic properties of undoped MgO are investigated. Calculated results demonstrate that both neutral Image ID:c4ra06340f-t1.gif and singly charged Mg vacancy Image ID:c4ra06340f-t2.gif can introduce magnetic moment to MgO, and the magnetic moment mainly arises from the spin polarization of the partially occupied 2p orbitals of the nearest O atoms. In combination of group theory and molecular orbital theory, it is found that the magnetic moment is originating from the partially occupied eg orbital. Results also demonstrate that closed shell Mg vacancy Image ID:c4ra06340f-t3.gif and all of Image ID:c4ra06340f-t4.gif, Image ID:c4ra06340f-t5.gif and Image ID:c4ra06340f-t6.gif cannot lead to magnetic moment in MgO, but Image ID:c4ra06340f-t7.gif and Image ID:c4ra06340f-t8.gif will change the insulating behavior into n-type conductivity. In MgO with double Mg vacancies, the defects formation energies suggest that two Mg vacancies prefer the next nearest sites to other configurations. In addition, the magnetic coupling induced by two Mg vacancies is mainly due to the p–p hybridization interaction of O atoms. However, the magnetic moment will be drastically reduced or even completely suppressed within PBEsol + U method, and the total density of states reveal that the system with Mg vacancy displays a p-type conductivity character.

Graphical abstract: An ab initio study on the electronic and magnetic properties of MgO with intrinsic defects

Back to tab navigation

Publication details

The article was received on 27 Jun 2014, accepted on 19 Sep 2014 and first published on 23 Sep 2014


Article type: Paper
DOI: 10.1039/C4RA06340F
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 51366-51373
  •   Request permissions

    An ab initio study on the electronic and magnetic properties of MgO with intrinsic defects

    F. Kuang, S. Kang, X. Kuang and Q. Chen, RSC Adv., 2014, 4, 51366
    DOI: 10.1039/C4RA06340F

Search articles by author

Spotlight

Advertisements