Method to extract anharmonic force constants from first principles calculations

Keivan Esfarjani and Harold T. Stokes

Phys. Rev. B 77, 144112 – Published 24 April 2008; Erratum Phys. Rev. B 86, 019904 (2012)

Abstract

A method for extracting force constants (FCs) from first principles is introduced. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. The results are illustrated for the case of the Lennard-Jones potential, wherein forces are exact and FCs can be analytically calculated, and Si in the diamond structure. The latter are compared to the previously calculated harmonic FCs.

Received 3 January 2008

DOI:https://doi.org/10.1103/PhysRevB.77.144112

Erratum

Erratum: Method to extract anharmonic force constants from first principles calculations [Phys. Rev. B 77, 144112 (2008)]

Keivan Esfarjani and Harold T. Stokes

Phys. Rev. B 86, 019904 (2012)

Authors & Affiliations

Keivan Esfarjani

Department of Physics, University of California, Santa Cruz, California 95064, USA

Harold T. Stokes

Department of Physics, Brigham Young University, Salt Lake City, Utah 84602, USA

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Issue

Vol. 77, Iss. 14 — 1 April 2008

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