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Symmetry-adapted Wannier functions in the maximal localization procedure

2013; American Physical Society; Volume: 87; Issue: 23 Linguagem: Inglês

10.1103/physrevb.87.235109

1550-235X

Rei Sakuma,

Terahertz technology and applications

A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally localized Wannier function approach [Marzari and Vanderbilt, Phys. Rev. B 56, 12847 (1997); Souza, Marzari, and Vanderbilt, Phys. Rev. B 65, 035109 (2001)] is presented. In this scheme, the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.