DFT+DMFT investigation of the magnetic phase transition in the itinerant ferromagnet Fe${}_3$GaTe${}_2$

Abstract

Finding and designing ferromagnets that operate above room temperature is crucial in advancing high-performance spintronic devices. The pioneering van der Waals (vdW) ferromagnet Fe${}_3$GaTe${}_2$ has extended the way for spintronic applications by achieving a record-high Curie temperature among its analogues. However, the physical mechanism of increasing Curie temperature in this material still needs to be explored. Here, we systematically investigate the electronic structures and magnetic properties of Fe${}_3$GaTe${}_2$ as a function of temperature using strongly correlated calculations, reconciling the dual nature of $d$-electrons with both localization and itinerant characters. Significantly, our study reveals the emergence of quasi-particle flat bands driven by many-body interactions, which enhance magnetic stability through a positive feedback mechanism. Furthermore, our results demonstrate the hybridization of these flat bands at low temperatures, indicating the possible presence of heavy fermion behavior in this system. Our findings suggest that tunable flat bands near the Fermi level may serve as a key factor in realizing materials with high magnetic transition temperatures and strong magnetic anisotropy. This research provides a promising pathway for exploring next-generation spintronic devices utilizing vdW flat band systems.

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• Local magnetic structure in fully and partially ordered V${}_2$$X$Al Heusler alloys ($X$=Cr, Mn, Fe, Co, Ni)