Centrosymmetric-noncentrosymmetric Structural Phase Transition in Quasi one-dimensional compound, (TaSe${}_4$)${}_3$I

Abstract

(TaSe${}_4$)${}_3$I, a compound belonging to the family of quasi-one-dimensional transition-metal tetrachalcogenides, has drawn significant attention due to a recent report on possible coexistence of two antagonistic phenomena, superconductivity and magnetism below 2.5~K (Bera et. al, arXiv:2111.14525). Here, we report a structural phase transition of the trimerized phase at temperature, $T\simeq$~145~K using Raman scattering, specific heat, and electrical transport measurements. The temperature-dependent single-crystal X-ray diffraction experiments establish the phase transition from a high-temperature centrosymmetric to a low-temperature non-centrosymmetric structure, belonging to the same tetragonal crystal family. The first-principle calculation finds the aforementioned inversion symmetry-breaking structural transition to be driven by the hybridization energy gain due to the off-centric movement of the Ta atoms, which wins over the elastic energy loss.

arXiv comment11 pages, 5 figures, Under review as a regular article

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Cited by in corpus (1)

• Emergence of a hidden-order phase well below the charge density wave transition in a topological Weyl semimetal (TaSe${}_4$)${}_2$I