Electrical transport properties of CaMnO3 thermoelectric compound: a theoretical study |
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| Authors: | FP Zhang QM Lu X Zhang JX Zhang |
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| Institution: | 1. National Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, 100124 Beijing, People''s Republic of China;2. Institute of Applied Science, Henan University of Urban Construction, 467036 Henan, People''s Republic of China |
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| Abstract: | The electrical transport coefficients of anti-ferromagnetic CaMnO3 have been investigated by density functional theory calculation within generalized gradient approximation. The calculated transport coefficients exhibit the anisotropic nature, in agreement with its electronic states. The transport property results reveal the stronger carrier transport along the O1–Mn–O1 plane within the O–Mn–O octahedron, indicating that the Mnd and O1p orbitals are mainly responsible for electrical transport. The maximum power factor values as a function of relaxation time reach 8.4×1023 Wm−1 K−2 s−1, 7.9×1023Wm−1 K−2 s−1 and 4.9×1023 Wm−1 K−2 s−1 within c, a and b direction, respectively. The dimensionless figure of merit ZTxx, ZTyy as well as ZTzz is estimated with 1.28, 0.8 and 1.37 at 1000 K, respectively. |
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| Keywords: | A Thermoelectric CaMnO3 C Density functional theory D Transport property |
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