2013/08/15 by Bartomeu Monserrat, G. J. Conduit, R. J. Needs · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.90.184302
published as Phys. Rev. B 90, 184302 (2014) · 10 pages, 1 figure
arxiv created 2013/08/15 · arxiv updated 2015/10/28
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.