Band electronic structure study of the electronic instability in the Magneli phase Mo sub 4 O sub 11

Journal Article · Wed Apr 19 04:00:00 EDT 1989 · Inorganic Chemistry; (USA)

DOI:https://doi.org/10.1021/ic00307a010· OSTI ID:5145835

Canadell, E ^[1]; Whangbo, Myunghwan ^[2]; Schlenker, C; Escribe-Filippini, C ^[3]

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1. Universite de Paris-Sud, Orsay (France)
2. North Caroline State Univ., Raleigh (USA)
3. Laboratoire d'Etudes des Proprietes Electroniques des Solides, Grenoble (France)

To probe the origin of the resistivity anomaly in the Magneli phases {gamma}- and {eta}-Mo{sub 4}O{sub 11}, we carried out tight-binding band electronic structure calculations on their common building block, the Mo{sub 6}O{sub 22} layer made up of MoO{sub 6} octahedra. With two d electrons per formula unit Mo{sub 4}O{sub 11}, the bottom three bands of the Mo{sub 6}O{sub 22} layer are partially filled. The Fermi surfaces of those partially filled bands are all closed, in agreement with the observation that Mo{sub 4}O{sub 11} is a two-dimensional metal. Nevertheless, the Fermi surfaces have a partial nesting consistent with the superlattice spots at (0, 0.23b*, 0) observed for {eta}-Mo{sub 4}O{sub 11}. A charge density wave associated with this partial nesting is most likely to cause the resistivity anomaly in {gamma}- and {eta}-Mo{sub 4}O{sub 11}. 16 refs., 5 figs., 1 tab.

• DOE Contract Number: FG05-86ER45259
• OSTI ID: 5145835
• Journal Information: Inorganic Chemistry; (USA), Journal Name: Inorganic Chemistry; (USA) Vol. 28:8; 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
BAND THEORY
CHALCOGENIDES
DATA
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
INFORMATION
MOLECULAR STRUCTURE
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
REFRACTORY METAL COMPOUNDS
TRANSITION ELEMENT COMPOUNDS