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Accurate quantum mechanical treatment of phonon instability: body-centred cubic zirconium
KTH, Superseded Departments, Materials Science and Engineering.
2002 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 14, no 43, L695-L701 p.Article in journal (Refereed) Published
Abstract [en]

The T-1 N point and (omega point phonon anomalies for body-centred cubic (bcc) Zr are studied using an approach which goes beyond the traditional quasi-harmonic approximation and perturbation theory. We are able to reproduce, for the first time, the anomalous phonon behaviour in bcc Zr.

Place, publisher, year, edition, pages
2002. Vol. 14, no 43, L695-L701 p.
Keyword [en]
group-iv metals, bcc phase, electronic-structure, vibrational-states, omega-phase, ab-initio, transition, dispersion, zr, hydrogen
Identifiers
URN: urn:nbn:se:kth:diva-22069ISI: 000179436900002OAI: oai:DiVA.org:kth-22069DiVA: diva2:340767
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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