NMTO Wannier-like functions for insulators and metals

Details NMTO Wannier-like functions for insulators and metals NMTO Wannier-like functions for insulators and metals

2005-04-14

arxiv.org/abs/cond-mat/0504374v2

ChemPhysChem 6, 1934 (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

Submitted to ChemPhysChem, 33 pages

Scientific paper

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.

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