Prediction of an undimerized, insulating, antiferromagnetic ground state in halogen-bridged linear-chain Ni compounds

Journal Article · Fri Sep 01 00:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.52.R6975· OSTI ID:115843

Anisimov, V I; Albers, R C; Wills, J M ^[1]; Alouani, M; Wilkins, J W ^[2]

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1. Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Department of Physics, The Ohio State University, Columbus, Ohio 43210-1368 (United States)

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 band-gap 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 Pt{ital X} linear-chain compounds in agreement with experiment and previous calculations.

• OSTI ID: 115843
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 10 Vol. 52; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANTIFERROMAGNETISM
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
ENERGY GAP
EXCHANGE INTERACTIONS
GROUND STATES
HALOGEN COMPOUNDS
HUBBARD MODEL
NICKEL COMPOUNDS