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dc.contributor.author
Xie, Yu
dc.contributor.author
Ma, Yanming M.
dc.contributor.author
Cui, Tian
dc.contributor.author
Li, Yanling
dc.contributor.author
Qiu, J.
dc.contributor.author
Zou, Guangtian
dc.date.accessioned
2018-10-25T16:03:00Z
dc.date.available
2017-06-08T20:32:25Z
dc.date.available
2018-10-25T16:03:00Z
dc.date.issued
2008-06
dc.identifier.issn
1367-2630
dc.identifier.other
10.1088/1367-2630/10/6/063022
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/12227
dc.identifier.doi
10.3929/ethz-b-000012227
dc.description.abstract
The electronic, dynamical and elastic properties of body-centered cubic (bcc) alkali metals (Li, Na, K, Rb and Cs) at high pressure are extensively studied to reveal the origin of the phase transition from bcc to face-centered cubic (fcc) by using ab initio calculations. The calculated 3D Fermi surface (FS) shows an anisotropic deformation by touching the Brillion zone boundary at the N point with pressure for Li, K, Rb and Cs due to the s→p and s→d charge transfers, respectively. However, no clear charge transfer is found in Na, in favor of an isotropic FS even at very high pressure. The traditional charge transfer picture and the newly proposed Home–Rothery model in understanding the bcc→fcc transition are thus questionable in view of their difficulties in Na. In this paper, a universal feature of pressure-induced instability of the tetragonal shear elastic constant C ' and the softening of the transverse acoustic phonons along the [0ξξ]-direction near the zone center for all the alkali metals is identified. Analysis of the total energy results suggests that C ' instability associated with the soft mode is the driving force for the bcc→fcc transition, which could be well characterized by the tetragonal Bain's path.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Institute of Physics
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/3.0/
dc.title
Origin of bcc to fcc phase transition under pressure in alkali metals
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 3.0 Unported
dc.date.published
2008-06-20
ethz.journal.title
New Journal of Physics
ethz.journal.volume
10
en_US
ethz.journal.abbreviated
New J. Phys.
ethz.pages.start
063022
en_US
ethz.size
16 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.nebis
001997538
ethz.publication.place
London
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
03401 - Steurer, Walter
en_US
ethz.leitzahl.certified
03401 - Steurer, Walter
ethz.date.deposited
2017-06-08T20:32:31Z
ethz.source
ECIT
ethz.identifier.importid
imp59364c137765933250
ethz.ecitpid
pub:23524
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2017-07-31T15:27:27Z
ethz.rosetta.lastUpdated
2021-02-15T02:18:09Z
ethz.rosetta.exportRequired
true
ethz.rosetta.versionExported
true
ethz.COinS
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