Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

被引：45

作者：

Hsu, Han ^{[1
]}

Blaha, Peter ^{[2
]}

Wentzcovitch, Renata M. ^{[1
]}

Leighton, C. ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

[2] Vienna Univ Technol, Inst Mat Chem, A-1060 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 10期

基金：

美国国家科学基金会; 奥地利科学基金会;

关键词：

LOWER-MANTLE PEROVSKITE; SYNCHROTRON MOSSBAUER; CO-59; IRON; SPECTROSCOPY; TRANSITIONS; NMR; GPA;

D O I：

10.1103/PhysRevB.82.100406

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

With a series of local-density approximation plus Hubbard U calculations, we have demonstrated that for lanthanum cobaltite (LaCoO3), the electric field gradient at the cobalt nucleus can be used as a fingerprint to identify the spin state of the cobalt ion. Therefore, in principle, the spin state of the cobalt ion can be unambiguously determined from nuclear magnetic resonance spectra. Our calculations also suggest that a crossover from the low-spin to intermediate-spin state in the temperature range of 0-90 K is unlikely, based on the half-metallic band structure associated with isolated IS Co ions, which is incompatible with the measured conductivity.

引用

页数：4

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