Accurate quantum mechanical treatment of phonon instability : body-centred cubic zirconium

• 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.

Nyckelord

group-iv metals

bcc phase

electronic-structure

vibrational-states

omega-phase

ab-initio

transition

dispersion

zr

hydrogen

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