Descriptor-based crystal structure prediction of magnetic transition metals: Orbital-spin occupancy rule
Prediction of structural phase of transition metal composites is highly required because the electronic and magnetic properties are deeply related to the crystal structures. The d-orbital occupancy has been suggested as a simple descriptor to predict the structural phase of transition metal composit...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2018-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5034508 |