Optimized local modes for lattice dynamical applications

Details Optimized local modes for lattice dynamical applications Optimized local modes for lattice dynamical applications

1999-04-21

arxiv.org/abs/cond-mat/9904306v1

Phys. Rev. B, 61 (2000) 3127

Physics

Condensed Matter

Materials Science

6 pages, ReVTeX, plus four postscript files for figures

Scientific paper

10.1103/PhysRevB.61.3127

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.

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