PREDICTION OF AN UNDIMERIZED, INSULATING, ANTIFERROMAGNETIC GROUND-STATE IN HALOGEN-BRIDGED LINEAR-CHAIN NI COMPOUNDS

被引：3

作者：

ANISIMOV, VI ^{[1
]}

ALBERS, RC ^{[1
]}

WILLS, JM ^{[1
]}

ALOUANI, M ^{[1
]}

WILKINS, JW ^{[1
]}

机构：

[1] OHIO STATE UNIV, DEPT PHYS, COLUMBUS, OH 43210 USA

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.52.R6975

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A parameter-free, mean-field, multiorbital Hubbard model with nonspherical Coulomb and exchange interactions, implemented around all-electron local-density-approximation calculations, correctly predicts the bandgap energy, the absence of dimerization, and the antiferromagnetic ground state of halogen-bridged linear-chain Ni compounds. This approach also reproduces the insulating ground state and dimerization in PtX linear-chain compounds in agreement with experiment and previous calculations.

引用

收藏

页码：R6975 / R6978

页数：4

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