Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb

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dc.contributor.author Ouardi, Siham
dc.contributor.author Fecher, Gerhard H.
dc.contributor.author Felser, Claudia
dc.contributor.author Schwall, Michael
dc.contributor.author Naghavi, S. Shahab
dc.contributor.author Gloskovskii, Andrei
dc.contributor.author Balke, Benjamin
dc.contributor.author Hamrle, Jaroslav
dc.contributor.author Postava, Kamil
dc.contributor.author Pištora, Jaromír
dc.contributor.author Ueda, Shigenori
dc.contributor.author Kobayashi, Keisuke
dc.date.accessioned 2012-08-03T10:27:45Z
dc.date.available 2012-08-03T10:27:45Z
dc.date.issued 2012
dc.identifier.citation Physical review B. 2012, vol. 86, issue 4, art. no. 045116. cs
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.issn 1538-4489
dc.identifier.uri http://hdl.handle.net/10084/94959
dc.description.abstract The Heusler compound CoTiSb was synthesized and investigated theoretically and experimentally with respect to electronic structure and optical, mechanical, and vibrational properties. The optical properties were investigated in a wide spectral range from 10 meV to 6.5 eV and compared with ab initio calculations. The optical spectra confirm the semiconducting nature of CoTiSb, with a strong exciton absorption at 1.83 eV. The calculated phonon dispersion as well as elastic constants verify the mechanical stability of CoTiSb in the cubic C1b system. Furthermore, solid solution series of CoTi1−xMxSb (M=Sc, V and 0⩽x⩽0.2) were synthesized and investigated. The transport properties were calculated by all-electron ab initio methods and compared to the measurements. The thermoelectric properties were investigated by measuring the temperature dependence of electrical resistivity, Seebeck coefficient, and thermal conductivity. The thermal conductivity of the substituted compounds was significantly reduced. Sc substitution resulted in a p-type behavior with a high Seebeck coefficient of +177.8 μV/K (350 K) at 5% Sc substitution. This value is in good agreement with the calculations. Fully relativistic Korringa–Kohn–Rostoker calculations in combination with the coherent potential approximation clarify the different contribution of states in the (001) plane of the Fermi surface for Sc- or V-substituted compounds CoTi0.95MxSb (M=Sc, V). cs
dc.language.iso en cs
dc.publisher American Physical Society cs
dc.relation.ispartofseries Physical review B cs
dc.relation.uri http://dx.doi.org/10.1103/PhysRevB.86.045116 cs
dc.title Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb cs
dc.type article cs
dc.identifier.location Není ve fondu ÚK cs
dc.identifier.doi 10.1103/PhysRevB.86.045116
dc.type.status Peer-reviewed cs
dc.description.source Web of Science cs
dc.description.volume 86 cs
dc.description.issue 4 cs
dc.description.firstpage art. no. 045116 cs
dc.identifier.wos 000306411700003

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