Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals

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ISSN: 1439-7641
1439-4235
DOI: 10.1002/cphc.200500133
Přístupová URL adresa: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe5517866090a74a7003d2a30cea959c
https://doi.org/10.1002/cphc.200500133
Rights: CLOSED
Přírůstkové číslo: edsair.doi.dedup.....fe5517866090a74a7003d2a30cea959c
Autor: Eva Zurek, Ole Krogh Andersen, Ove Jepsen
Rok vydání: 2005
Předmět:
Zdroj: Eva Zurek
ISSN: 1439-7641
1439-4235
DOI: 10.1002/cphc.200500133
Popis: Herein, we outline a method that is able to generate truly minimal basis sets that accurately describe either a group of bands, a band, or even just the occupied part of a band. 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 that are atom-centered and localized by construction. They are not necessarily maximally localized, but may be transformed into those Wannier functions. For bands that 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 semimetal, 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-->d transition.
Databáze: OpenAIRE
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