Physics – Condensed Matter – Materials Science
Scientific paper
2011-03-29
Physics
Condensed Matter
Materials Science
Scientific paper
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.
Abrikosov Igor A.
Hellman Olle
Simak S. I.
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Anonymous visitor
Excellent paper. Shows how things should be done. Appears as the best currently available method to calculate thermodynamic properties of anharmonic crystals.
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