First principles investigation of structural, elastic and electronic properties of Tb-filled skutterudite TbFe_4P_(12) using FP-LAPW method

摘要

In this communication we have calculated the structural, elastic and electronic properties of Tb-filled skutterudite TbFe_4P_(12) using full potential linearized augmented plane wave method employed in WIEN2k. From our study of the structural properties, we found that our value of lattice constant is in excellent agreement with the experimental value and our results are seems better than the other theoretical reported value. The study of elastic properties reveals that the studied compound is elastically brittle. The value of anisotropic parameter and Poisson ratio shows that the compound TbFe_4P_(12) is anisotropic and ionic in nature. Electronic band structure indicates the metallic behaviour which is in agreement with previous reported nature of the given compound.