Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101974
Title: Phonon mode softening and elastic properties of hafnium under pressure
Authors: Novoselov, D.
Anisimov, V. I.
Ponosov, Yu. S.
Issue Date: 2018
Publisher: American Physical Society
Citation: Novoselov D. Phonon mode softening and elastic properties of hafnium under pressure / D. Novoselov, V. I. Anisimov, Yu. S. Ponosov. — DOI 10.1103/PhysRevB.97.184108 // Physical Review B. — 2018. — Vol. 97. — Iss. 18. — 184108.
Abstract: The effect of pressure on the zone-center optical phonon modes and the elastic properties of hafnium have been studied employing both experimental (Raman scattering) and theoretical (density-functional theory) approaches. An anomaly dependence of the phonon frequency of the E2g mode was found in the pressure range from 0 to 67 GPa. The calculated electronic structure of hafnium shows significant changes under pressure, which have a pronounced spatial anisotropy similar to the anisotropy of the observed phonon properties. The dependencies of the elastic properties on pressure, including the components of the elasticity tensor, bulk and shear modulus, Poisson ratio, and universal anisotropy index, obtained from the calculations have characteristic features indicating the occurrence of a structural phase transition. © 2018 American Physical Society.
Keywords: ANISOTROPY
ELASTICITY
ELECTRONIC STRUCTURE
HAFNIUM
PHONONS
ANISOTROPY INDICES
EFFECT OF PRESSURE
ELASTIC PROPERTIES
ELASTICITY TENSOR
OPTICAL PHONON MODES
PHONON FREQUENCIES
SPATIAL ANISOTROPY
STRUCTURAL PHASE TRANSITION
DENSITY FUNCTIONAL THEORY
URI: http://hdl.handle.net/10995/101974
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85048251980
PURE ID: 7422549
62243def-2015-477b-add1-2cbd71eda8cb
ISSN: 24699950
DOI: 10.1103/PhysRevB.97.184108
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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