Abstract
First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Zn1−xBxO (0 < x < 1) systems. The nearest oxygen atoms coordinated with the B—Zn vacancy pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B—Zn vacancy pair. This explains the difference between the theoretical and experimental magnetic moments.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.