Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2005) Geometric phases and Wannier functions of Bloch electrons in one dimension Physical Review B: Condensed Matter and Materials Physics, 71 (4). 045106_1-045106_5. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v71/i4/e045106
Related URL: http://dx.doi.org/10.1103/PhysRevB.71.045106
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 59405 |
| Deposited On: | 06 Sep 2011 05:28 |
| Last Modified: | 06 Sep 2011 05:28 |
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