DFT and DFT+U investigation of the effect of spin–orbit interaction and exchange-correlation energy on electronic and magnetic structures of Ir-based double perovskites Ba2TIrO6 (T = Cr, Mn, and Fe)
This study utilizes the generalized gradient approximation (GGA) and GGA+U methods within the first-principles density functional theory to investigate the electronic and magnetic structures of Ir5+-based double perovskites Ba2TIrO6 (T = Cr, Mn, and Fe). Also, we include the spin–orbit (SO) interact...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2020-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5095751 |