Optimized local modes for lattice dynamical applications

Abstract

We present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local modes thus obtained with those generated by other schemes and find that they also provide a better description of the relevant vibrational subspace.Comment: 6 pages, ReVTeX, plus four postscript files for figure