期刊
PHYSICAL REVIEW LETTERS
卷 111, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.116403
关键词
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资金
- Army Research Office under ARO-Ph [56032]
- U.S. Department of Energy [DOE-ER-046169]
- XSEDE [TG-PHY130003]
- NSF [CNS 08-21132]
Ab initio calculations are used to predict that a superlattice composed of layers of LaTiO3 and LaNiO3 alternating along the [001] direction is a S = 1 Mott insulator with large magnetic moments on the Ni sites, negligible moments on the Ti sites and a charge transfer gap set by the energy difference between Ni d and Ti d states, distinct from conventional Mott insulators. Correlation effects are enhanced on the Ni sites via filling the oxygen p states and reducing the Ni-O-Ni bond angle. Small hole (electron) doping of the superlattice leads to a two-dimensional single-band situation with holes (electrons) residing on the Ni d(x2-y2) (Ti d(xy)) orbital and coupled to antiferromagnetically correlated spins in the NiO2 layer.
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