Importance of short interlayer Te hor ellipsis Te contacts for the structural distortions and physical properties of CdI sub 2 -type layered transition-metal ditellurides

Journal Article · Wed Jul 01 00:00:00 EDT 1992 · Journal of Solid State Chemistry; (United States)

DOI:https://doi.org/10.1016/0022-4596(92)90304-E· OSTI ID:6958507

Canadell, E ^[1]; Jobic, S; Brec, R; Rouxel, J ^[2]; Whangbo, Myunghwan ^[3]

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1. Univ. de Paris-Sud, (France)
2. Institut des Materiaux de Nantes (France)
3. North Carolina State Univ., Raleigh (United States)

The authors examined how the short intra- and interlayer Te{hor ellipsis}Te contacts of layered transition-metal tellurides affect their structures and physical properties by carrying out tight-binding band electronic structure calculations for the CdI{sub 2}-type layered transition-metal dichalcogenides TiX{sub 2}(X = S, Se, Te) and MTe{sub 2} (M = V, Nb, Ta) on the basis of the extended Hueckel method. In the CdI{sub 2}-type tellurides, the top portion of the Te p-block bands overlaps significantly with the bottom portion of the metal d-block bands, thereby causing a substantial electron transfer from the p- to the d-block bands. For this p {yields} d electron transfer, the interlayer Te{hor ellipsis}Te contacts are found to be essential because the overlap between the Te p{sub z}-orbitals (perpendicular to the layer) associated with the interlayer Te{hor ellipsis}Te contacts is most effective in raising the top portion of the Te p-block bands. As a consequence, layered transition-metal tellurides are likely to possess a three-dimensional metallic character, and a slight change in their interlayer Te{hor ellipsis} contacts significantly affects their electrical and other physical properties.

• DOE Contract Number: FG05-86ER45259
• OSTI ID: 6958507
• Journal Information: Journal of Solid State Chemistry; (United States), Journal Name: Journal of Solid State Chemistry; (United States) Vol. 99:1; ISSN 0022-4596; ISSN JSSCB
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
BAND THEORY
CHALCOGENIDES
DATA
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
INFORMATION
MATHEMATICAL MODELS
NIOBIUM COMPOUNDS
NIOBIUM TELLURIDES
NUMERICAL DATA
PHYSICAL PROPERTIES
REFRACTORY METAL COMPOUNDS
SELENIDES
SELENIUM COMPOUNDS
SULFIDES
SULFUR COMPOUNDS
TANTALUM COMPOUNDS
TANTALUM TELLURIDES
TELLURIDES
TELLURIUM COMPOUNDS
THEORETICAL DATA
TITANIUM COMPOUNDS
TITANIUM SELENIDES
TITANIUM SULFIDES
TITANIUM TELLURIDES
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS