Thermoelectric and Transport Properties of Highly Conducting Two-Dimensional Delafossite: PdRhO2

Abstract

Using the density functional theory, we have studied the electronic structures of highly two-dimensional metallic delafossite PdRhO2, and compared the results with those of PdCoO2. We have analyzed the Fermi surface characters of PdRhO2 and PdCoO2, and calculated transport properties using the Boltzmann transport theory. Both systems have large in-plane conductivity, and have large anisotropy in thermopower and conductivity. The Seebeck coefficients along the out-of-plane direction have different signs for PdCoO2 and PdRhO2. The de Haas–van Alphen (dHvA) quantum oscillations for these two materials are also simulated. The spin–orbit coupling effect in PdRhO2 is negligible near the Fermi level. The warping of Fermi surfaces is analyzed by using atomic projected Fermi surfaces and dHvA results.