Magnetic ordering and electronic structure of GdRhIn

In recent decades, ternary intermetallic compounds of the equiatomic RTX-type, which are composed of a rare earth, a transition metal and a p-element, have been studied intensively due to a variety of possible chemical compositions, crystal structure types and outstanding physical properties. Our study presents a theoretical investigation of the electronic and magnetic properties of the intermetallic compound GdRhIn using the DFT+U method. Strong electron correlations in the 4f shell of gadolinium were accounted for using the GGA+U approach, with structural optimization confirming a hexagonal Fe₂P-type lattice and equilibrium parameters. The compound exhibits a ferromagnetic (FM) ground state, though the antiferromagnetic G-type (AFM-G) configuration lies only 3.51 meV/f.u. higher in energy, indicating competing exchange interactions mediated by the RKKY mechanism. This proximity suggests potential magnetic switching under external stimuli, making GdRhIn promising for spintronics and magnetocaloric applications. The A-type and C-type AFM orderings are less stable, lying 2.97 meV/f.u. and 0.76 meV/f.u. above the AFM-G state, respectively. Analysis of the electronic structure reveals strongly localized 4f states of Gd, responsible for the magnetic moment of 7.1 μB, in agreement with experimental data. The Rh and In sublattices remain non-magnetic, with the conduction band near the Fermi level formed by hybridized Rh 4d and In 5p states. The density of states and band structure confirm minimal spin polarization for Rh and In, while the Gd 4f states dominate the magnetic behavior. The FM and AFM-G configurations exhibit nearly identical band dispersions, with only minor differences in the Gd 4f splitting, further highlighting the system’s magnetic flexibility. These findings align with experimental observations. The material’s tunable magnetic state makes it promising for spintronic and magnetocaloric applications. This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation for IMP UrB RAS.