Importance of the interlayer Te[center dot][center dot][center dot]Te contacts on the electronic structure of the layered telluride Nb[sub 3]Ge[sub 0. 9]Te[sub 6]

Journal Article · Wed Jan 06 04:00:00 EST 1993 · Inorganic Chemistry; (United States)

DOI:https://doi.org/10.1021/ic00053a002· OSTI ID:6770685

Canadell, E ^[1]; Monconduit, L; Evain, M; Brec, R; Rouxel, J ^[2]; 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 (United States)

The electronic structure of the layered telluride Nb[sub 3]Ge[sub 0.9]Te[sub 6] was examined by performing tight-binding band calculations on the stoichiometric composition Nb[sub 3]GeTe[sub 6]. Due to the short interlayer Te[center dot][center dot][center dot]Te contacts, the top part of the Te p[sub z]-block bands of Nb[sub 3]GeTe[sub 6] is raised above the Fermi level. This gives rise to a partial p [yields] d electron transfer and to positive overlap populations for the interlayer Te[center dot][center dot][center dot]Te contacts, as in the case of the CdI[sub 2]-type ditellurides MTe[sub 2] (M = Ti, Nb). The Fermi surfaces calculated for Nb[sub 3]GeTe[sub 6] suggest that Nb[sub 3]Ge[sub 0.9]Te[sub 6] is a three-dimensional metal, with its electrical conductivity increasing along the b < c < a axis directions. 12 refs., 4 figs., 1 tab.

• DOE Contract Number: FG05-86ER45259
• OSTI ID: 6770685
• Journal Information: Inorganic Chemistry; (United States), Journal Name: Inorganic Chemistry; (United States) Vol. 32:1; ISSN 0020-1669; ISSN INOCAJ
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical &amp; Physicochemical Properties
CHALCOGENIDES
ELECTRONIC STRUCTURE
ENERGY LEVELS
FERMI LEVEL
GERMANIUM COMPOUNDS
GERMANIUM TELLURIDES
MATHEMATICAL MODELS
NIOBIUM COMPOUNDS
NIOBIUM TELLURIDES
REFRACTORY METAL COMPOUNDS
TELLURIDES
TELLURIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS