Accurate quantum mechanical treatment of phonon instability: body-centred cubic zirconium
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
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.
group-iv metals, bcc phase, electronic-structure, vibrational-states, omega-phase, ab-initio, transition, dispersion, zr, hydrogen
IdentifiersURN: urn:nbn:se:kth:diva-22069ISI: 000179436900002OAI: oai:DiVA.org:kth-22069DiVA: diva2:340767
QC 201005252010-08-102010-08-10Bibliographically approved