Comparison of the electronic structures of layered transition-metal trichalcogenides TaSe sub 3 , TaS sub 3 , and NbSe sub 3

Journal Article · Wed Apr 04 00:00:00 EDT 1990 · Inorganic Chemistry; (USA)

DOI:https://doi.org/10.1021/ic00332a024· OSTI ID:7121555

Canadell, E; Rachidi, I E.I.; Pouget, J P ^[1]; Gressier, P; Meerschaut, A; Rouxel, J ^[2]; Jung, D; Evain, M; Whangbo, M H ^[3]

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1. Universite de Paris-Sud, Orsay (France)
2. Universite de Nantes (France)
3. North Carolina State Univ., Raleigh (USA)

The electronic structures of the three layered transition metal-trichalcogenides NbSe{sub 3}, TaS{sub 3}, and TaSe{sub 3} were examined by performing tight-binding band electronic structure calculations. The Fermi surfaces of these materials were also calculated to analyze their metallic and/or charge density wave properties. In these trichalcogenides MX{sub 3} (M = Nb, Ta; X = S, Se) made up of prismatic MX{sub 3} chains, the broken X-X bonds of their equilateral-like MX{sub 3} chains and the short intra- and interlayer X{hor ellipsis}X contacts are found to be crucial for the semimetallic properties of TaSe{sub 3} and for the charge density wave phenomena of NbSe{sub 3} and TaS{sub 3}. For the electronic parameters of the charge density waves in NbSe{sub 3} and TaS{sub 3} a quantitative agreement is obtained between the experimental observations and the present band electronic structure calculations. 29 refs., 9 figs., 3 tabs.

• DOE Contract Number: FG05-86ER45259
• OSTI ID: 7121555
• Journal Information: Inorganic Chemistry; (USA), Journal Name: Inorganic Chemistry; (USA) Vol. 29:7; ISSN 0020-1669; ISSN INOCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHALCOGENIDES
DATA
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
INFORMATION
NIOBIUM COMPOUNDS
NIOBIUM SELENIDES
NUMERICAL DATA
REFRACTORY METAL COMPOUNDS
SELENIDES
SELENIUM COMPOUNDS
SULFIDES
SULFUR COMPOUNDS
TANTALUM COMPOUNDS
TANTALUM SELENIDES
TANTALUM SULFIDES
TRANSITION ELEMENT COMPOUNDS