Theory of temperature dependent phonon-renormalized properties
Monserrat, Bartomeu · Conduit, G. J. · Needs, R. J.
Original · EN
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical quantities. Secondly, we propose two new schemes for extrapolating phonon zero-point corrections from temperature dependent data that improve the accuracy by an order of magnitude compared to previous approaches. Finally, we consider the low-temperature limit of the class of observables that includes the electronic band gap, obtaining a T⁴ dependence in three dimensions, T² in two dimensions, and T³/² in one dimension.
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