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- Publisher
- American Physical Society (APS)
- Copyright
- Copyright © 2006 The American Physical Society
- ISSN
- 1079-7114
- DOI
- 10.1103/PhysRevLett.96.216403
- pmid
- 16803259
- Publisher site
- See Article on Publisher Site
Abstract
We introduce mixed Wannier-Bloch functions for studying electronic and vibrational spectra of periodic systems. These functions carry both spatial localization and limited spectral broadening, thereby combining the advantages of descriptions based on energy eigenstates (Bloch states) and position eigenstates (Wannier states). For the analysis of vibrational modes, a lattice position operator is introduced, analogous to the electronic Berry-phase position operator. Application to vitreous SiO 2 demonstrates that mixed Wannier-Bloch functions constitute a powerful tool for tracking fingerprints of short- and medium-range structural order in electronic and vibrational spectra.
Journal
Physical Review Letters – American Physical Society (APS)
Published: Jun 2, 2006