Thermoelectric properties of heavy fermion CeRhIn 5 using density functional theory combined with semiclassical Boltzmann theory † † Electronic supplementary information (ESI) available: The electronic structure results together with two Fortran programs and a flowchart provided by the authors for extracting the maximum values of the thermoelectric parameters calculated by the WIEN2k and BoltzTrap codes. See DOI: 10.1039/c9ra07859b

Abstract

Experimental evidences show that Ce-based compounds can be good candidates for thermoelectric applications due to their high thermoelectric efficiencies at low temperatures. However, thermoelectric properties have been studied less than the other properties for CeRhIn5, a technologically and fundamentally important compound. Thus, we comprehensively investigate the thermoelectric properties, including the Seebeck coefficient, electrical conductivity, electronic part of thermal conductivity, power factor and electronic figure of merit, by a combination of quantum mechanical density functional and semiclassical Boltzmann theories, including relativistic spin-orbit interactions using different exchange-correlation functionals at temperatures T ≤ 300 K for CeRhIn5 along its a and c crystalline axes. The temperature dependences of the thermoelectric quantities are investigated. Our results reveal a better Seebeck coefficient, electrical conductivity, power factor and thermoelectric efficiency at T ≪ 300, in agreement with various other Ce-based compounds, when a high degree of localization is considered for the 4f-Ce electrons. The Seebeck coefficient, power factor and thermoelectric efficiency are made more efficient near room temperature by decreasing the degree of localization for 4f-Ce electrons. Our results also show that the thermoelectric efficiency along the a crystalline axis is slightly better than that of the c axis. We also investigate the effects of hydrostatic pressure on the thermoelectric properties of the compound at low and high temperatures. The results show that the effects of imposing pressure strongly depend on the degree of localization considered for 4f-Ce electrons.