Effect of Hubbard U on calculations of magnetic properties of α″–Fe16N2
The ordered iron nitride phase α″–Fe16N2 has been a potential candidate for rare-earth free magnets with giant saturation magnetization, but first-principles electronic-structure calculations have struggled to reproduce recent observations of high magnetic moment, while calculations of magnetocrysta...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-02-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/9.0000580 |