Temperature-dependent effective third-order interatomic force constants from first principles
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 88, no 14Article in journal (Refereed) Published
The temperature-dependent effective potential (TDEP) method is generalized beyond pair interactions. The second- and third-order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature. The reliability of the approach is demonstrated by calculations of the mode Grüneisen parameters for Si. We show that the extension of TDEP to a higher order allows for an efficient calculation of the phonon life time, in Si as well as in ε-FeSi; a system that exhibits anomalous softening with temperature.
Place, publisher, year, edition, pages
American Physical Society , 2013. Vol. 88, no 14
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-100026DOI: 10.1103/PhysRevB.88.144301ISI: 000325181000003OAI: oai:DiVA.org:liu-100026DiVA: diva2:659443
Funding Agencies|Knut and Alice Wallenberg Foundation (KAW)||Swedish Foundation for Strategic Research (SSF)|SRL10-002|2013-10-252013-10-252013-10-29