Phys. Rev. B 61, 3127–3130 (2000)Optimized local modes for lattice-dynamical applicationsReceived 28 September 1999; published in the issue dated 1 February 2000 We present a scheme for the construction of highly localized vibrational modes (local modes or “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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.61.3127
DOI:
10.1103/PhysRevB.61.3127
PACS:
61.50.Ah, 63.20.Dj, 64.60.-i, 77.80.-e
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