作者
Poorva Nayak, Pankaj Srivastava, Dinesh C Gupta
发表日期
2024/3/1
期刊
Computational Condensed Matter
卷号
38
页码范围
e00863
出版商
Elsevier
简介
This study provides a comprehensive exploration of the multifaceted properties and stability of KFe₄Ge₁₂ and KFe₄P₁₂ skutterudite compounds. Advanced Density Functional Theory (DFT) techniques are utilized to delve into their structural, magnetoelectronic, elastic, thermophysical, and thermoelectric attributes, all while focusing on their performance under the influence of ferromagnetism. Our investigations reveal that these skutterudites closely align with similar materials in terms of structural stability, showcasing robust structural integrity. We meticulously examined the magnetic properties, and ferromagnetic phases emerged as the most thermodynamically stable, requiring minimal energy input. Moving to the realm of magnetoelectronic, electronic band profiles were calculated using the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson method (mBJ). Remarkably, both …