The structural, electronic and magnetic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:mrow><mml:mi>F</mml:mi><mml:msub><mml:mi>e</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi>Z</mml:mi><mml:mi>n</mml:mi><mml:mi>C</mml:mi></mml:mrow></mml:math> anti-perovskite

Abstract

• Magnetic properties of anti-perovskite Fe 3 ZnC carbides were studied. • DFT and Monte Carlo simulations were employed. • Fe 3 ZnC shows ferromagnetic metallic behavior with GGA approximation. • Significant overlap between valence and conduction bands was observed. • MCS results indicate a second-order ferromagnetic transition with high T C . 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.