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Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure
Uppsala University, Sweden; KTH Royal Institute Technology, Sweden.
Uppsala University, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Uppsala University, Sweden; KTH Royal Institute Technology, Sweden.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, 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 C-44 and the transverse optical phonon mode E(2)g of a-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 C-44 and E(2)g.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 95, no 11, 115130
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-136595DOI: 10.1103/PhysRevB.95.115130ISI: 000396273400004OAI: oai:DiVA.org:liu-136595DiVA: diva2:1089979
Note

Funding Agencies|Swedish Research Council (V.R.); CSC scholarship

Available from: 2017-04-21 Created: 2017-04-21 Last updated: 2017-05-08

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