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Book Sections Year : 2016

Relevant Semiempirical Potentials for Phonon Properties


This chapter provides a review of several key interaction potentials that are commonly used to estimate phonon properties dispersion curves, density of states (DOS), group velocities and relaxation times as well as their related macroscopic quantities dilatation coefficient, heat flux, thermal conductivity and thermal conductance. Quantum molecular dynamics (MD), i.e. the integration of Newton's second law with interaction forces estimated by density functional theory at each time step, requires extensive resources. Lattice dynamics (LD) with harmonic and first‐order anharmonic terms derived from ab initio calculations have recently been implemented and have provided reasonable predictions. The Lennard‐Jones (L‐J) potential is a model that approximates the interaction between a pair of neutral atoms or molecules. The chapter provides the description of a broad set of pseudopotentials applicable to generic pair interactions existing in inert gasses and also to semiconductors, oxides, metals as well as to carbon‐based systems.
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hal-02526887 , version 1 (31-03-2020)



Sebastian Volz. Relevant Semiempirical Potentials for Phonon Properties. Simulation of Transport in Nanodevices, John Wiley & Sons, Inc., pp.131-161, 2016, ⟨10.1002/9781118761793.ch4⟩. ⟨hal-02526887⟩
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