Ab Initio Studies on Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Transport Properties of CeCo4P12

Abstract

The structural, mechanical, electronic, magnetic, and thermoelectric transport properties of Ce‐filled skutterudite CeCo4P12 have been studied for the first time by using the full potential linearized augmented plane wave (FP‐LAPW) method. The exchange‐correlation potential is described by the generalized gradient approximation (GGA) as well as GGA + U (where U is the Hubbard parameter). The structural parameters and the elastic constants have been obtained using PBEsol‐GGA, local spin density approximation (LSDA), and PBE‐GGA functional. The obtained lattice constant using PBEsol‐GGA functional is in excellent agreement with the experimental results, therefore, the rest of the results are obtained using PBEsol‐GGA functional. Further refinements in the electronic properties were obtained by adding spin‐orbit coupling (SOC). The Hubbard parameter for Ce atom has a very small effect on the magnetic moment while Co atom has a significant effect on the magnetic moment of CeCo4P12. In its ferromagnetic behavior, the main contribution is due to Ce‐atoms. The reported results show that CeCo4P12 is metallic in nature, mechanically stable, and elastically brittle. The thermoelectric transport figure of merit at room temperature is larger than the reported values for the Ce‐filled skutterudite compounds CeRu4Sb12 and CeFe4Sb12. This indicates that CeCo4P12 exhibits better thermoelectric properties at room temperature as compared to the other Ce‐filled skutterudites.