期刊
PHYSICAL REVIEW B
卷 84, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.180411
关键词
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资金
- CSIR
- DST
- [NSF-DMR-0966829]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [966829] Funding Source: National Science Foundation
We revisit the electronic and magnetic structure of bilayer, La3Ni2O6 and trilayer, La4Ni3O8 nickelates, in terms of detailed first-principles calculations. Through construction of an axial orbital, we show that the crystal-field splitting obtained in a single layer case, is modified substantially in the multilayer case leading to a near degeneracy of several levels and a possible bistability between low spin and high spin state of Ni in specific cases. The issue needs to be settled by further experimental studies, followed by theoretical investigations.
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