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.

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

References in corpus (2)

• "Pudding mold" band drives large thermopower in Na${}_x$CoO${}_2$
• Thermoelectric properties of LaRh${}_{1-x}$Ni${}_x$O${}_3$

Cited by in corpus (9)

• Unconventional aspects of electronic transport in delafossite oxides
• Electronic structure and thermoelectric properties of CuRh(1-x)MgxO2
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO${}_3$ and KTaO${}_3$
• Enhanced thermoelectric properties by Ir doping of PtSb2 with pyrite structure
• Correlation in transport coefficients of hole-doped CuRhO${}_2$ single crystals
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• 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${}_2$