Abstract
Abstract
Effect of vacancies on structural, electronic and magnetic properties of BiCoO3 (BCO) have been studied using first principles calculations. Formation energy calculation suggest that VBi is stabilized in −2 charge state with no net change in magnetization and is likely to be formed spontaneously. VCo is stabilized in −1 state under O-poor conditions and exhibits various transition levels under O-rich conditions leads to a net magnetization. VO are formed readily under O-poor conditions with 0 and +2 charge state. Under O-rich conditions, VO(1) is stabilized in 0 and +1 states with a change in magnetization and leads to a net magnetization of 2 μ
B (0.25 μB per formula unit), and VO(2) is stabilized as 0 and +2 charge states with no change in net magnetization. DOS shows that VBi leads to the formation of acceptor levels which may be responsible for p-type conduction, on the other hand, VO(2) leads to the formation of deep traps in BCO.
Subject
Condensed Matter Physics,Mathematical Physics,Atomic and Molecular Physics, and Optics
Cited by
1 articles.
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