Phys. Rev. B 71, 045106 (2005) [5 pages]Geometric phases and Wannier functions of Bloch electrons in one dimensionReceived 21 September 2004; published 10 January 2005 We derive a formal expression for Wannier functions of composite bands of one-dimensional (1D) Bloch electrons in terms of parallel-transported Bloch functions and their non-Abelian geometric phases. Spatial decay properties of these Wannier functions are studied in the case of simple bands of 1D model insulators and metals. Within first-principles density functional theory, we illustrate the formalism through the construction of Wannier functions of polyethylene and polyacetylene. Maximal localization of these functions arises naturally from the properties of parallel-transported Bloch functions. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.71.045106
DOI:
10.1103/PhysRevB.71.045106
PACS:
71.15.−m, 71.20.−b, 71.23.An
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.