Structural and electronic properties of rare earth skutterudites EuRu4P12: a first principle study

Frontiers of Physics and Plasma Science

Yadav, Priya^1 ; Kumari, Meena^1 ; Rajpoot, Priyanka^1 ; Nautiyal, Shashank^1 ; Verma, U.P.^1

School of Studies in Physics, Jiwaji University, Gwalior , M.P.

474011, India^1

关键词: Electronic configuration;    Electronic structure calculations;    Experimental values;    First-principle study;    FP-LAPW method;    Structural and electronic properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/836/1/012041/pdf
DOI  :  10.1088/1742-6596/836/1/012041

来源: IOP

【 摘 要 】

Ternary skutterudites materials exhibit a large variety of electronic properties due to the unpaired 3d and 4f electronic configuration of the transition and rare-earth elements respectively. In this communication we have performed structural optimization and electronic structure calculation of the Rare Earth Skutterudite EuRu4P12, using FP-LAPW method. The optimized lattice parameter is in good agreement with the available experimental value. No band gap between the valence band and the conduction band has been observed which indicates that its character is metallic.