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dc.contributor.authorOuardi, Siham
dc.contributor.authorFecher, Gerhard H.
dc.contributor.authorFelser, Claudia
dc.contributor.authorSchwall, Michael
dc.contributor.authorNaghavi, S. Shahab
dc.contributor.authorGloskovskii, Andrei
dc.contributor.authorBalke, Benjamin
dc.contributor.authorHamrle, Jaroslav
dc.contributor.authorPostava, Kamil
dc.contributor.authorPištora, Jaromír
dc.contributor.authorUeda, Shigenori
dc.contributor.authorKobayashi, Keisuke
dc.date.accessioned2012-08-03T10:27:45Z
dc.date.available2012-08-03T10:27:45Z
dc.date.issued2012
dc.identifier.citationPhysical review B. 2012, vol. 86, issue 4, art. no. 045116.cs
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.issn1538-4489
dc.identifier.urihttp://hdl.handle.net/10084/94959
dc.description.abstractThe 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.isoencs
dc.publisherAmerican Physical Societycs
dc.relation.ispartofseriesPhysical review Bcs
dc.relation.urihttp://dx.doi.org/10.1103/PhysRevB.86.045116cs
dc.titleElectronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSbcs
dc.typearticlecs
dc.identifier.locationNení ve fondu ÚKcs
dc.identifier.doi10.1103/PhysRevB.86.045116
dc.type.statusPeer-reviewedcs
dc.description.sourceWeb of Sciencecs
dc.description.volume86cs
dc.description.issue4cs
dc.description.firstpageart. no. 045116cs
dc.identifier.wos000306411700003


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