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Anisotropic distortion and Lifshitz transition in α -Hf under pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2017 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 95, no 11, 115130Article in journal (Refereed) Published
Abstract [en]

In this work we report a theoretical investigation on behavior of the elastic constant C44 and the transverse optical phonon mode E2g of α-Hf under pressure within the density functional theory. In contrast to many other reported transition metals, the above two quantities do not show a synchronous relation as pressure increases. Below 13 GPa, an opposite shifting tendency has been observed. However, once the pressure is raised above 13 GPa, the trend is pulled back to be consistent. This anomalous behavior is figured out to be caused by the large lattice anisotropy of the c/a ratio along with the elastic anisotropy. The synchronous behavior is found to be in accordance with the behavior of c/a ratio with increased pressure. In our band-structure investigations the electronic topological transition has been discovered at 10 GPa, which relates to the change of c/a ratio suggested by recent literature. The presence of the Van Hove singularity shown in the densities of states has been identified and regarded as the origin of the variation of C44 and E2g.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 95, no 11, 115130
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-208015DOI: 10.1103/PhysRevB.95.115130ISI: 000396273400004Scopus ID: 2-s2.0-85016007719OAI: oai:DiVA.org:kth-208015DiVA: diva2:1106311
Funder
Swedish Research Council
Note

QC 20170607

Available from: 2017-06-07 Created: 2017-06-07 Last updated: 2017-11-10Bibliographically approved

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