Preference for a pressure-induced 3D structure after 1T-HfSe2

Hilleke, Katerina P.; Franco, Ruth; Pertierra, Pilar; Salvadó, Miguel A.; Zurek, Eva; Recio, Jose Manuel

doi:10.1016/j.mtphys.2023.101152

Title: Preference for a pressure-induced 3D structure after 1T-HfSe₂

Journal Article · 19 June 2023 · Materials Today Physics

DOI: https://doi.org/10.1016/j.mtphys.2023.101152 · OSTI ID:1994207

^[1]; Franco, Ruth ^[2];

^[2]; Salvadó, Miguel A. ^[2]; Zurek, Eva ^[1];

^[3]

State Univ. of New York (SUNY), Buffalo, NY (United States)
Univ. of Oviedo (Spain)
State Univ. of New York (SUNY), Buffalo, NY (United States); Univ. of Oviedo (Spain)

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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Research Organization:: Univ. of Illinois, Chicago, IL (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)

Grant/Contract Number:: NA0003975

OSTI ID:: 1994207

Journal Information:: Materials Today Physics, Vol. 36; ISSN 2542-5293

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

36 MATERIALS SCIENCE
HfSe2
high pressure
crystal structure prediction
phase transition
first-principles calculations
Raman frequencies

Title: Preference for a pressure-induced 3D structure after 1T-HfSe2

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Title: Preference for a pressure-induced 3D structure after 1T-HfSe₂