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Precise solution for H-point oscillation: Mo, Na, and Fe
KTH, Superseded Departments, Materials Science and Engineering.
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2002 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 14, no 25, L453-L459 p.Article in journal (Refereed) Published
Abstract [en]

In the existing theory of lattice dynamics, the central roles are played by the harmonic and the quasi-harmonic approximations. In this letter, we try to derive an accurate solution for the one-dimensional oscillator, exemplified by the H-point phonon in body-centred cubic metals. This problem is formulated such that it takes the form of a one-dimensional periodic system. Mo, Na, and Fe have been chosen as prototypes and we have examined the changes of the phonon energies with temperature and pressure. We are able to reproduce, for the first time, the anomalous temperature dependence of the H-point phonon energy for Mo.

Place, publisher, year, edition, pages
2002. Vol. 14, no 25, L453-L459 p.
Keyword [en]
total-energy calculations, temperature-dependence, phonon-dispersion, vibrational frequencies, transition-metals, molybdenum, hydrogen, dynamics, states, modes
Identifiers
URN: urn:nbn:se:kth:diva-21750ISI: 000177025700003OAI: oai:DiVA.org:kth-21750DiVA: diva2:340448
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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