Temperature-dependent effective third-order interatomic force constants from first principles

Olle Hellman and I. A. Abrikosov
Phys. Rev. B 88, 144301 – Published 1 October 2013

Abstract

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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 11 July 2013

DOI:https://doi.org/10.1103/PhysRevB.88.144301

©2013 American Physical Society

Authors & Affiliations

Olle Hellman and I. A. Abrikosov

  • Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 88, Iss. 14 — 1 October 2013

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×