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Computational studies of novel thermoelectric materials

Abstract

The thermoelectric properties of La-filled skutterdites and {beta}-Zn{sub 4}Sb{sub 3} are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structures are in turn used to determine transport related quantities, {beta}-Zn{sub 4}Sb{sub 3} is found to be metallic with a complex Fermi surface topology, which yields a non-trivial dependence of the Hall concentration on the band filling. Calculations of the variation with band filling are used to extract the carrier concentration from the experimental Hall number. At this band filling, which corresponds to 0.1 electrons per 22 atom unit cell, the authors calculate a Seebeck coefficient and temperature dependence in good agreement with the experimental value. The high Seebeck coefficients in a metallic material are remarkable, and arise because of the strong energy dependence of the Fermiology near the experimental band filling. Virtual crystal calculations for La(Fe,Co){sub 4}Sb{sub 12}. The valence band maximum occurs at the {Gamma} point and is due to a singly degenerate dispersive (Fe,Co)-Sb band, which by itself would not be favorable for TE. However, very flat transition metal derived bands occur in close proximity and become active as the doping level is  More>>
Publication Date:
Jul 01, 1997
Product Type:
Conference
Reference Number:
EDB-00:007299
Resource Relation:
Conference: 1997 Materials Research Society Spring Meeting, San Francisco, CA (US), 03/31/1997--04/03/1997; Other Information: Single article reprints are available through University Microfilms Inc., 300 North Zeeb Road, Ann Arbor, Michigan 48106; PBD: 1997; Related Information: In: Thermoelectric materials -- New directions and approaches. Materials Research Society symposium proceedings, Volume 478, by Tritt, T.M.; Kanatzidis, M.G.; Lyon, H.B. Jr.; Mahan, G.D. [eds.], 359 pages.
Subject:
30 DIRECT ENERGY CONVERSION; 36 MATERIALS SCIENCE; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES; SEMICONDUCTOR MATERIALS; ELECTRONIC STRUCTURE; ANTIMONY ALLOYS; ZINC ALLOYS; LANTHANUM ALLOYS; IRON ALLOYS; COBALT ALLOYS
Sponsoring Organizations:
US Department of the Navy, Office of Naval Research (ONR); Defense Advanced Research Project Agency
OSTI ID:
20014258
Research Organizations:
Naval Research Lab., Washington, DC (US)
Country of Origin:
United States
Language:
English
Other Identifying Numbers:
Other: ISBN 1-55899-382-7; TRN: IM200012%%186
Availability:
Materials Research Society, 506 Keystone Drive, Warrendale, PA 15086 (US); $71.00. Prices may become outdated.
Submitting Site:
DELTA
Size:
page(s) 187-198
Announcement Date:

Citation Formats

Singh, D J, Mazin, I I, Kim, S G, and Nordstrom, L. Computational studies of novel thermoelectric materials. United States: N. p., 1997. Web.
Singh, D J, Mazin, I I, Kim, S G, & Nordstrom, L. Computational studies of novel thermoelectric materials. United States.
Singh, D J, Mazin, I I, Kim, S G, and Nordstrom, L. 1997. "Computational studies of novel thermoelectric materials." United States.
@misc{etde_20014258,
title = {Computational studies of novel thermoelectric materials}
author = {Singh, D J, Mazin, I I, Kim, S G, and Nordstrom, L}
abstractNote = {The thermoelectric properties of La-filled skutterdites and {beta}-Zn{sub 4}Sb{sub 3} are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structures are in turn used to determine transport related quantities, {beta}-Zn{sub 4}Sb{sub 3} is found to be metallic with a complex Fermi surface topology, which yields a non-trivial dependence of the Hall concentration on the band filling. Calculations of the variation with band filling are used to extract the carrier concentration from the experimental Hall number. At this band filling, which corresponds to 0.1 electrons per 22 atom unit cell, the authors calculate a Seebeck coefficient and temperature dependence in good agreement with the experimental value. The high Seebeck coefficients in a metallic material are remarkable, and arise because of the strong energy dependence of the Fermiology near the experimental band filling. Virtual crystal calculations for La(Fe,Co){sub 4}Sb{sub 12}. The valence band maximum occurs at the {Gamma} point and is due to a singly degenerate dispersive (Fe,Co)-Sb band, which by itself would not be favorable for TE. However, very flat transition metal derived bands occur in close proximity and become active as the doping level is increased, giving a non-trivial dependence of the properties on carrier concentration and explaining the favorable TE properties.}
place = {United States}
year = {1997}
month = {Jul}
}