Ab initio electronic structure of metallized NiS2 in the noncollinear magnetic phase
We investigate the electronic structure of the archetypical Mott insulator NiS2 by means of density functional theory calculations in which we explicitly account for the non-collinear antiferromagnetic order, as recently established in the isoelectronic analogue . For metallic NiS2 under high pressu...
| Main Authors: | , , |
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| 格式: | Journal article |
| 語言: | English |
| 出版: |
American Physical Society
2022
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