Remarkable Thermoelectric and Magnetic Properties of Anti-Perovskite MgCNi₃

A Pathway to Advanced Energy Conversion and Spintronics

Abstract

This study employs first-principles calculations based on density functional theory (DFT) with the GGA+U approximation to examine the structural, electronic, magnetic, and thermoelectric properties of MgCNi₃. The results reveal that MgCNi₃ is a weak ferromagnetic and metallic material, characterized by strong covalent bonding and a net magnetic moment of 0.15 μB per formula unit. Spin-polarized calculations further indicate that the material exhibits a non-zero magnetization, with the spin-up and spin-down electron densities showing distinct distributions. The thermoelectric evaluation demonstrates remarkable energy conversion efficiency, with a significant Seebeck coefficient and high figure of merit (ZT) across temperatures ranging from 300K to 900K. The ZT plot suggests that P-type doping may offer the best performance. These findings provide critical insights into the material’s potential for applications in thermoelectrics, superconductors, and spintronics, emphasizing its suitability for integration into advanced functional devices.