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Preference for a pressure-induced 3D structure after 1T-HfSe2
KaterinaP.Hilleke,RuthFranco,PilarPertierra,MiguelA.Salvadó,EvaZurek,J.ManuelRecio
Materials Today Physics Pub Date : 06/19/2023 00:00:00 , DOI:10.1016/j.mtphys.2023.101152
Abstract
Extensive crystal structure prediction searches provide evidence of two 3D structures with orthorhombic (Immm) and monoclinic (C2/m) space groups as reasonable candidates for the first pressure-induced phase of 1T-HfSe2. Our candidates are compared with two recent proposals that keep the 2D nature of the ambient conditions phase and display hexagonal (P63/mmc) and monoclinic (C2/m) symmetry, although the latter has a different structure than our proposed C2/m phase. Both of these 2D-like structures are discarded based on simple thermodynamic and kinetic arguments that can be extended to explain the pressure-induced polymorphic sequence of other transition metal dichalcogenides. The computed observables of our orthorhombic phase are fully consistent with the experimental structural and Raman data observed at low and high-pressure.
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