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Ionicity and charge density waves in layered transition-metal dichalcogenides

Authors
Journal
Physica B+C
0378-4363
Publisher
Elsevier
Publication Date
Volume
105
Identifiers
DOI: 10.1016/0378-4363(81)90285-0

Abstract

Abstract We have deduced from muffin-tin orbitals band structure calculations that there is sizeable hybridization between the non-bonding d state of the transition metal atom and the p state of the chalcogen. Through an increase (a decrease) in hybridization effected by lattice distortions, attractive interactions at metal atom sites for a pair of electrons (holes) in the conduction band result and give rise to charge density waves. We calculate the dependence of this attractive interaction λ on the fractional ionic character of the metal-chalcogen bond. Calculated physical quantities and behaviors are in agreement with experimental data.

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