Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure,Computational Materials Science

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Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure
Computational Materials Science ( IF 3.1 ) Pub Date : 2021-08-18 , DOI: 10.1016/j.commatsci.2021.110795
Prutthipong Tsuppayakorn-aek _{1,

2} , Annop Ektarawong _{1,

2} , Pornmongkol Jimlim ₃ , Noravee Kanchanavatee _{1,

2} , Rajeev Ahuja _{4,

5} , Wei Luo ₄ , Thiti Bovornratanaraks _{1,

2}

Affiliation

High-pressure phases of WTe₂ are investigated by using first-principles evolutionary algorithm technique. The novel monoclinic (C2/m) and tetragonal (I4/mmm) phases of WTe₂ are found to be thermodynamically stable, as the material is compressed under the applied pressure above 80 GPa. Because of their substantial similarity in terms of enthalpy and several intrinsic properties, the two novel high-pressure phases are likely to coexist in practical samples of WTe₂. By inspecting their electronic band structures, both C2/m and I4/mmm phases are likely type-II Weyl semimetal, and by using the Allen-Dynes equation we find that the two phases also behave conventional Bardeen-Cooper-Schrieffer superconductors. The electron localized solutions and the nature of the chemical bonding in WTe₂ further support the superconducting transition temperature in the proposed C2/m and I4/mmm phases.

更新日期：2021-08-19

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