Journal
CHINESE PHYSICS B
Volume 21, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/21/4/047504
Keywords
diluted magnetic semiconductors; ZnO; doping
Categories
Funding
- National Natural Science Foundation of China [50831002, 50971025, 51071022, 11174031]
- Beijing Nova Program, China [2011031]
- Beijing Natural Science Foundation, China [2102032]
- National Basic Research Program of China [2012CB932702]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available