NMTO Wannier-like functions for insulators and metals
Abstract
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin Orbitals of order N. For an isolated set of bands, symmetrical orthonormalization of the NMTOs yields a set of Wannier functions which are atom-centered and localized by construction. They are not necessarily maximally localized, but may be transformed into those Wannier functions. For bands which overlap others, Wannier-like functions can be generated. It is shown that NMTOs give a chemical understanding of an extended system. In particular, orbitals for the pi and sigma bands in an insulator, boron nitride, and a semi-metal, graphite, will be considered. In addition, we illustrate that it is possible to obtain Wannier-like functions for only the occupied states in a metallic system by generating NMTOs for cesium. Finally, we visualize the pressure-induced s to d transition.
Cite
@article{arxiv.cond-mat/0504374,
title = {NMTO Wannier-like functions for insulators and metals},
author = {Eva Zurek and Ove Jepsen and Ole K. Andersen},
journal= {arXiv preprint arXiv:cond-mat/0504374},
year = {2009}
}
Comments
Submitted to ChemPhysChem, 33 pages