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A Novel Symmetry-Breaking Phase in Two-Dimensional FeTe2 with Ferromagnetism Beyond Room Temperature.

Recently, ferromagnetism observed in monolayer 2D materials draws attentions due to the promising applications in next-generation spintronics. Here, we predicted a novel symmetry-breaking phase in 2D FeTe2 which differs from conventional transition metal ditellurides shows superior stability and room-temperature ferromagnetism. Through DFT calculations, we found the exchange interactions in FeTe2 consist of short-range super-exchange and long-range oscillatory exchanges mediated by itinerant electrons. Up to 6 nearest neighbor (NN), the exchange constants are calculated to be 50.95meV, 33.41meV, 2.70meV, 11.02meV, 14.46meV and -4.12meV, respectively. Furthermore, the strong relativistic effects on Te2+ induce giant out-of-plane exchange anisotropy and open up a significantly large spin-wave gap of ΔSW=1.22meV. All these lead to the robust ferromagnetism with Tc surpassing 423K, which is predicted by renormalization group Monte Carlo method, sufficiently higher than room-temperature. The findings herewith shed a light for the promising future of FeTe2 in 2D magnetic researches and spintronic applications.