FP-LMTO calculations of elastic and electronic properties of the filled skutterudite CeRu 4P 12

Abstract

First-principles calculations have been used to investigate the structural, electronic and elastic properties of the filled skutterudite CeRu 4P 12, using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation energy is described in the local spin density approximation (LSDA) using the Perdew–Wang parameterization. The results of the electronic properties show that this compound is an indirect band gap material. A special interest has been made to the determination of the elastic constants since there have been no available experimental and theoretical data. The energy band gaps and their volume and pressure dependence are investigated. Our results of the ground-state electronic properties are found to agree with experimental results.