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

Siham Ouardi; Gerhard H. Fecher; Claudia Felser; Michael Schwall; S. Shahab Naghavi; Andrei Gloskovskii; Benjamin Balke; Jaroslav Hamrle; Kamil Postava; Jaromir Pistora; Shigenori Ueda; Keisuke Kobayashi

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

机译：纯的，掺杂电子和掺杂空穴的Heusler化合物CoTiSb的电子结构以及光学，机械和传输性质

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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 C1_b, system. Furthermore, solid solution series of CoTi_(1-x)M_xSb (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 CoTi_(0.95)M_xSb (M = Sc, V).

机译：合成了Heusler化合物CoTiSb，并就电子结构以及光学，机械和振动特性进行了理论和实验研究。在从10 meV到6.5 eV的宽光谱范围内研究了光学性能，并与从头算计算进行了比较。光谱证实了CoTiSb的半导体性质，在1.83 eV处有很强的激子吸收。计算得出的声子色散以及弹性常数证明了CoTiSb在立方C1_b系统中的机械稳定性。此外，合成并研究了CoTi_（1-x）M_xSb的固溶系列（M = Sc，V和0≤x≤0.2）。通过全电子从头算法计算传输性能，并与测量值进行比较。通过测量电阻率，塞贝克系数和热导率的温度依赖性来研究热电性质。取代的化合物的热导率显着降低。 Sc替代导致p型行为，在5％Sc替代下，塞贝克系数为+ 177.8μV/ K（350 K）。该值与计算结果非常吻合。完全相对论性的Korringa-Kohn-Rostoker计算与相干势近似相结合，阐明了费米表面（001）平面中态对于Sc或V取代化合物CoTi_（0.95）M_xSb的不同贡献（M = Sc，V ）。

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来源
《Physical review》 |2012年第4期|p.045116.1-045116.13|共13页
作者
Siham Ouardi; Gerhard H. Fecher; Claudia Felser; Michael Schwall; S. Shahab Naghavi; Andrei Gloskovskii; Benjamin Balke; Jaroslav Hamrle; Kamil Postava; Jaromir Pistora; Shigenori Ueda; Keisuke Kobayashi;
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Institut fuer Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany and Max Planck Institute for Chemical Physics of Solids, D-01187 Dresden, Germany;

Institut fuer Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany and Max Planck Institute for Chemical Physics of Solids, D-01187 Dresden, Germany;

Institut fuer Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany and Max Planck Institute for Chemical Physics of Solids, D-01187 Dresden, Germany;

Institut fur Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany;

Institut fur Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany;

Institut fur Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany;

Institut fur Anorganische und Analytische Chemie, Johannes Gutenberg - Universitdt, 55099 Mainz, Germany;

Department of Physics and Nanotechnology Center, VSB - Technical University of Ostrava, 70833 Ostrava-Poruba, Czech Republic;

Department of Physics and Nanotechnology Center, VSB - Technical University of Ostrava, 70833 Ostrava-Poruba, Czech Republic;

Department of Physics and Nanotechnology Center, VSB - Technical University of Ostrava, 70833 Ostrava-Poruba, Czech Republic;

Synchrotron X-ray station at Spring-8, National Institute for Materials Science, Hyogo 679-5148, Japan;

NIMS Beamline Station at Spring-8, National Institute for Materials Science, Hyogo 679-5148, Japan;

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electronic structure of disordered solids; optical properties of bulk materials and thin films; electronic conduction in metals and alloys;

机译：无序固体的电子结构;散装材料和薄膜的光学性能;金属和合金中的电子传导;

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

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