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 (L… Show more
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