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Effect of thermally excited lattice vibrations on the thermodynamic stability of tungsten ditellurides WTe2 under high pressure: A first-principles investigation
Chulalongkorn Univ, Thailand; Thailand Ctr Excellence Phys, Thailand.
Chulalongkorn Univ, Thailand; Thailand Ctr Excellence Phys, Thailand.
Chulalongkorn Univ, Thailand; Thailand Ctr Excellence Phys, Thailand.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
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2021 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 186, article id 110024Article in journal (Refereed) Published
Abstract [en]

The thermodynamic stability as a function of pressure and temperature of three WTe2 polytypes, i. e., Td, 1T , and 2H phases, is examined using first-principles calculations, where the temperature-dependent contributions, arising particularly from the lattice vibrations, are derived from the quasiharmonic approximation. We find that the critical transition pressure to the 2H phase increases almost linearly with increasing temperature. Through the inspection of the phonon density of states, 2H-WTe2 is dynamically stable not only at high pressure, but also at zero pressure, indicating possible existence of 2H-WTe2 also at ambient conditions. On the other side, our results demonstrate that, at relevant temperature and pressure, the thermodynamic stability of 1T-WTe2 is comparable to that of Td-WTe2, and further analysis reveals substantial similarities in terms of structural behavior between Td-WTe2 and 1T-WTe2. These findings suggest not only that the two polytypes are likely to coexist in practical samples of WTe2 due probably to grains/regions either with tiny difference in stress, for example, or with different growth history, but also that the designation of 1T , having been regularly used to described the compound under pressure in the literature, might actually be a mixture of Td and 1T polytypes, whose WTe2 layers laterally slide via low transition barrier induced probably by the applied pressure, resulting in the splitting of (101) and (113) peaks as observed in the diffraction experiments.

Place, publisher, year, edition, pages
ELSEVIER , 2021. Vol. 186, article id 110024
Keywords [en]
First-principles calculations; Density functional theory; Thermodynamic stability; Tungsten ditellurides WTe2; Lattice vibrations
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-172403DOI: 10.1016/j.commatsci.2020.110024ISI: 000594495400003OAI: oai:DiVA.org:liu-172403DiVA, id: diva2:1515606
Note

Funding Agencies|Thailand Toray Science Foundation (TTSF); Ratchadaphiseksomphot Endowment Fund, Chulalongkorn UniversityChulalongkorn University [CU-GR_62_66_23_26]; Ratchadaphiseksomphot Endowment Fund, Chulalongkorn UniversityChulalongkorn University; Grants for Development of New Faculty Staff and the Research Fund for DPST Graduate [003/2015]; Institute for the Promotion of Teaching Science and Technology (IPST), Thailand; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Swedish Foundation [FFL 15-0290]; Swedish Research Council (VR)Swedish Research Council [2019-05403]; Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation [KAW-2018.0194]

Available from: 2021-01-10 Created: 2021-01-10 Last updated: 2021-01-28

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