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

Authors
ANISIMOV VI ALBERS RC WILLS JM ALOUANI M WILKINS JW
Citation
Vi. Anisimov et al., PREDICTION OF AN UNDIMERIZED, INSULATING, ANTIFERROMAGNETIC GROUND-STATE IN HALOGEN-BRIDGED LINEAR-CHAIN NI COMPOUNDS, Physical review. B, Condensed matter, 52(10), 1995, pp. 6975-6978
Citations number
20
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
52
Issue
10
Year of publication
1995
Pages
6975 - 6978
Database
ISI
SICI code
0163-1829(1995)52:10<6975:POAUIA>2.0.ZU;2-L
Abstract
A parameter-free, mean-field, multiorbital Hubbard model with nonspher ical Coulomb and exchange interactions, implemented around all-electro n local-density-approximation calculations, correctly predicts the ban dgap energy, the absence of dimerization, and the antiferromagnetic gr ound state of halogen-bridged linear-chain Ni compounds. This approach also reproduces the insulating ground state and dimerization in PtX l inear-chain compounds in agreement with experiment and previous calcul ations.