Role of exact exchange in the structural and electronic properties of the α and γ phases of cerium: a density functional theory study
Modeling the α–γ isostructural phase transition of cerium (Ce) within the framework of density functional theory is challenging because the 4f electron in Ce is difficult to characterize. The use of a fraction of exact exchange in the hybrid functional (2012 Phys. Rev. Lett. 109 146402) predicts the...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2022-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ac8ae1 |