顺磁性
材料科学
密度泛函理论
铁磁性
钙钛矿(结构)
价(化学)
凝聚态物理
电子结构
居里温度
结晶学
物理
计算化学
化学
量子力学
作者
Maryam Hajjami,A. Oubelkacem,Y. Benhouria,Moussa Kibbou,I. Essaoudi,A. Ainane
标识
DOI:10.1016/j.cjph.2024.08.007
摘要
A comprehensive exploration of the structural, electronic, and magnetic attributes of anti-perovskite Fe3ZnC carbides was carried out using Density Functional Theory (DFT) and Monte Carlo Simulation (MCS). These anti-perovskite materials possess a unique structure where cation and anion positions are interchanged within the perovskite framework. Our study involves a comparative analysis of the electronic band structures and density of states (DOS) for Fe3ZnC, considering prior theoretical and experimental research. Understanding these anti-perovskite materials' band structures and DOS is pivotal for their effective utilization in magnetic sensors and magnetic refrigeration applications. Our results indicate that Fe3ZnC displays ferromagnetic metallic behavior, particularly when applying the Generalized Gradient Approximation (GGA). Notably, there is a significant overlap between the valence (VB) and conduction (CB) bands. Furthermore, MCS predicts a second-order ferromagnetic-to-paramagnetic transition in the anti-perovskite Fe3ZnC compound, characterized by a notably high Curie temperature. These insights advance our understanding of these materials, paving the way for their effective utilization in magnetic technologies.
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