Ab-initio investigation of electronic structures of α-BiFeO3 with different exchange-correlation functionals
The electronic structures of α-BiFeO3 are calculated by using a full-potential linearized-augmented-plane-wave method. We employed the local-density approximation (LDA) with the modified Becke-Johnson (mBJ) exchange potential and the LDA + U method. The indirect (direct) bandgap of 2.24 (2.44) eV ob...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2018-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5064645 |