Band structure calculations of Chevrel phase compounds using Korringa-Kohn-Rostoker method: TiMo/sub 6/Se/sub 8/, Zn/sub 2/Mo/sub 6/Se/sub 8/

Author

Roche, C. ; Chevre, R. ; Tobola, J. ; Pecheur, P. ; Scherrer, H. ; Scherrer, S.

Author_Institution

Lab. de Phys. des Mater., Ecole des Mines, Nancy, France

fYear

1999

fDate

Aug. 29 1999-Sept. 2 1999

Firstpage

610

Lastpage

613

Abstract

New materials are being investigated for thermoelectric applications. Chevrel phases have an open lattice and should have low thermal conductivity. Thus they should be interesting for thermoelectric applications. We performed band structure calculations on several selenide compounds using the Korringa-Kohn-Rostoker method. TiMo/sub 6/Se/sub 8/ is found to be semimetallic while Zn/sub 2/Mo/sub 6/Se/sub 8/ is semiconducting with an indirect gap. We estimated the effectives masses for this latter compound.

Keywords

KKR calculations; band structure; effective mass; molybdenum compounds; semiconductor materials; semimetals; thermal conductivity; thermoelectricity; titanium compounds; zinc compounds; Chevrel phase compounds; Korringa-Kohn-Rostoker method; TiMo/sub 6/Se/sub 8/; Zn/sub 2/Mo/sub 6/Se/sub 8/; band structure; effectives mass; indirect gap; semiconductor; semimetal; thermal conductivity; thermoelectric properties; Chromium; Crystallography; Electrons; Filling; Iron; Lattices; Linear discriminant analysis; Semiconductivity; Titanium; Zinc;

fLanguage

English

Publisher

ieee

Conference_Titel

Thermoelectrics, 1999. Eighteenth International Conference on

Conference_Location

Baltimore, MD, USA

ISSN

1094-2734

Print_ISBN

0-7803-5451-6

Type

conf

DOI

10.1109/ICT.1999.843463

Filename

843463