Revisiting, Understanding, and Tailoring the Evolution in the Nature of Phase Transitions in Rare-Earth RE2In Alloys

来源：ACS Publications

The nature of magnetic phase transitions, whether first-order (FOMT) or second-order (SOMT), fundamentally impacts material properties. Doping in alloys can alter this nature, but the underlying mechanism remains poorly understood. Here, combining first-principles calculations with Landau–Ginzburg expansion, we investigated the electronic origin of the evolution in the nature of phase transitions in rare-earth RE2In alloys. Using Yb-doped Eu2In as a test case, we identified that such evolution is governed by the hybridization near the Fermi level between 5p states of In and 5d states of the specific Eu site involved in stronger bonding. Furthermore, based on this origin, we clarified the ambiguous “borderline FOMT” in PrNdIn as a weakened FOMT. This understanding enables artificial tailoring of the nature of phase transitions. New materials with targeted phase-transition characteristics can be theoretically predicted and designed prior to experiments by manipulating the hybridization.