Abstract
First-principles calculations were performed to investigate the magnetic properties of Zn(Mn,Li)O based on the Perdew-Burke-Ernzerhof form of the generalized gradient approximation. Antiferromagnetic (AFM) ordering is the ground state in Mn-doped ZnO system without the codopant of Li, while seven different geometrical configurations of Zn(Mn,Li)O prefer stable ferromagnetic (FM) ordering. We found that dopant Li can effectively change the magnetic coupling in the ZnMnO system. The Curie temperature (TC) of FM ordering depends on the geometric configuration, and the highest TC is about 1388 K. The FM stabilization is greatly affected by Mn-Mn distance rather than by the position of dopant Li. We propose that dopant Li mediates FM coupling through a double exchange interaction or an RKKY interaction when Li is located, respectively, near or far from Mn ions.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
