Arita, R., Kuroki, K., Held, K., Lukoyanov, A. V., Skornyakov, S., & Anisimov, V. I. (2008). Origin of large thermopower in LiRh₂O₄: Calculation of the Seebeck coefficient by the combination of local density approximation and dynamical mean-field theory. Physical Review B, 78(115121). https://doi.org/10.1103/physrevb.78.115121
Condensed Matter Physics; Electronic, Optical and Magnetic Materials
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Abstract:
Motivated by the newly synthesized mixed-valent spinel LiRh2O4 for which a large thermopower is observed in the metallic cubic phase above 230 K [Y. Okamoto et al., Phys. Rev. Lett. 101, 086404 (2008)], we calculate the Seebeck coefficient by the combination of local density approximation and dynamical mean-field theory (LDA+DMFT). The experimental values are well reproduced not only by LDA+DMFT but also by the less involved Boltzmann equation approach. A careful analysis of the latter shows unexpectedly that the origin of the large thermopower shares a common root with a very different oxide: NaxCoO2. We also discuss how it is possible to further increase the power factor of LiRh2O4 through doping, which makes the material even more promising for technological applications.