Lattice dynamics of anharmonic solids from first principles
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 18, 180301- p.Article in journal (Refereed) Published
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic-or higher order-potential energy surface at finite temperatures. It is designed to work even for strongly anharmonic systems where the traditional quasiharmonic approximation fails. The accuracy and convergence of the method are controlled in a straightforward way. Excellent agreement of the calculated phonon dispersion relations at finite temperature with experimental results for bcc Li and bcc Zr is demonstrated.
Place, publisher, year, edition, pages
American Physical Society , 2011. Vol. 84, no 18, 180301- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-72810DOI: 10.1103/PhysRevB.84.180301ISI: 000297099800001OAI: oai:DiVA.org:liu-72810DiVA: diva2:463285
Funding Agencies|Swedish Research Council (VR)||2011-12-092011-12-082012-06-20