First-principles study on the origin of large thermopower in hole-doped LaRhO3 and CuRhO2

Abstract

Based on first-principles calculations, we study the origin of the large thermopower in Ni-doped LaRhO3 and Mg-doped CuRhO2. We calculate the band structure and construct the maximally localized Wannier functions from which a tight binding Hamiltonian is obtained. The Seebeck coefficient is calculated within the Boltzmann's equation approach using this effective Hamiltonian. For LaRhO3, we find that the Seebeck coefficient remains nearly constant within a large hole concentration range, which is consistent with the experimental observation. For CuRhO2, the overall temperature dependence of the calculated Seebeck coefficient is in excellent agreement with the experiment. The origin of the large thermopower is discussed.

arXiv comment7 pages, to be published J. Phys.: Cond. Matt., Proc. QSD 2008

References in corpus (5)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally-localized Wannier functions for entangled energy bands
• Large enhancement of the thermopower in Na${}_x$CoO${}_2$ at high Na doping
• "Pudding mold" band drives large thermopower in Na${}_x$CoO${}_2$
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• Pudding-mold type band in a potential thermoelectric material CuAlO${}_2$ : comparison with Na${}_x$CoO${}_2$
• Magnetic and transport properties of the spin-state disordered oxide La0.8Sr0.2Co_{1-x}Rh_xO_{3-δ}
• Correlation in transport coefficients of hole-doped CuRhO${}_2$ single crystals
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• Thermoelectric transport properties of an apparent Fermi liquid: Relation to an analytic anomaly in the density of states and application to hole-doped delafossites
• Molecular Dependence of the Large Seebeck Effect in τ-type Organic Conductors
• Thermoelectric properties of LaRh${}_{1-x}$Ni${}_x$O${}_3$
• Large Seebeck coefficient driven by "pudding mold" flat band in hole-doped CuRhO${}_2$