Abstract
We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane-wave method (FLAPW), suitable for bulk, film, and one-dimensional geometries. The details of the implementation, as well as results for the metallic , ferroelectric grown on , covalently bonded graphene and a one-dimensional Pt chain are given. We discuss the effect of spin-orbit coupling on the Wannier Functions for the cases of and platinum. The dependency of the WFs on the choice of the localized trial orbitals as well as the difference between the maximally localized and “first-guess” WFs is discussed. Our results on and , e.g., the ferroelectric polarization of , are compared to results published elsewhere and found to be in excellent agreement.
2 More- Received 9 May 2007
- Corrected 5 August 2008
DOI:https://doi.org/10.1103/PhysRevB.78.035120
©2008 American Physical Society
Corrections
5 August 2008