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Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs

Buckeridge, J., Jevdokimovs, D., Catlow, Charles Richard ORCID: and Sokol, A. A. 2016. Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B 93 (12) , -. 10.1103/PhysRevB.93.125205

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We present results of electronic structure calculations of the bulk properties of the Weyl semimetal TaAs. The emergence of Weyl (massless) fermions in TaAs, due to its electronic band structure, is indicative of a new state of matter in the condensed phase that is of great interest for fundamental physics and possibly new applications. Many of the physical properties of the material, however, are unknown. We have calculated the structural parameters, dielectric function, elastic constants, phonon dispersion, electronic band structure, and Born effective charges using density functional theory within the generalized gradient approximation, including spin-orbit coupling where necessary. Our results provide essential information on the material; and our calculations agree well with the relatively small number of experimental data available. Moreover, we have determined the relative stability of the ground state body-centered tetragonal phase with respect to other common binary phases as a function of pressure at the athermal limit, predicting a transition to the CsCl cubic structure at 23.3 GPa. Finally, we have determined the band structure using an unbiased hybrid density functional that includes 25% exact exchange, in order to refine the previously determined positions in k space of the Weyl points.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Publisher: American Physical Society
ISSN: 2469-9950
Date of First Compliant Deposit: 1 December 2017
Last Modified: 05 May 2023 20:48

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