Structure, Electronic, Magnetic, and Thermoelectric Properties of Highly Mg-Rich Intermetallic NdNiMg15 by Hybrid Density Functional Theory

Abstract

The magnesium-rich intermetallic ternary compound NdNiMg15 in space group P-4/nmm (no. 26) space group in trigonal phase is studied theoretically using hybrid functional theory (HP-B3PW91) in the density functional theory (DFT) framework. The calculation results are in good agreement with experimental data. The metallic nature of the compound is estimated from the electronic properties. The magnetic as well as metallic character of the compound is due to the Nd 4f electrons. The title compound exhibits good conductivity as revealed by the thermoelectric analysis. The magnetic phase of the material indicates its stability within the G-type antiferromagnetic phase (G-AFM), governed by direct Nd–Nd exchange interactions with a magnetic moment of 3.57µB/Nd per unit cell. The AFM phase of the studied compound is also confirmed by post-DFT measurements at TN = 8.15 K as well as θ = −2.5 K. The antiferromagnetic nature of this compound could enable its use in magnetic probes to read data stored in antiferromagnetic moments while leaving them unaffected by disturbing magnetic fields.