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Abstract:
Ta2NiSe5 is one of the most promising materials for hosting an excitonic insulator ground state. While a number of experimental observations have been interpreted in this way, the precise nature of the symmetry breaking occurring in Ta2NiSe5, the electronic order parameter, and a realistic microscopic description of the transition mechanism are, however, missing. By a symmetry analysis based on first-principles calculations, we uncover the discrete lattice symmetries which are broken at the transition. We identify a purely electronic order parameter of excitonic nature that breaks these discrete crystal symmetries and contributes to the experimentally observed lattice distortion from an orthorombic to a monoclinic phase. Our results provide a theoretical framework to understand and analyze the excitonic transition in Ta2NiSe5 and settle the fundamental questions about symmetry breaking governing the spontaneous formation of excitonic insulating phases in solid-state materials.
