期刊
PHYSICAL REVIEW LETTERS
卷 109, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.156402
关键词
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资金
- U.S. Army Research Office [W911NF0910345 56032PH]
- U.S. Department of Energy [DOE-ER-046169]
A combination of density functional and dynamical mean field theory calculations are used to show that the remarkable metal-insulator transition in the rare-earth-element nickelate perovskites arises from a site-selective Mott phase, in which the d electrons on half of the Ni ions are localized to form a fluctuating moment while the d electrons on other Ni ions form a singlet with holes on the surrounding oxygen ions. The calculation reproduces key features observed in the nickelate materials, including an insulating gap in the paramagnetic state, a strong variation of static magnetic moments among Ni sites and an absence of charge order. A connection between structure and insulating behavior is documented. The site-selective Mott transition may be a more broadly applicable concept in the description of correlated materials.
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