Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals
d transition. -->ISSN: | 1439-7641 1439-4235 |
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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: |
Wannier function
Basis (linear algebra) Condensed matter physics Chemistry Electronic structure Molecular physics Atomic and Molecular Physics and Optics Semimetal STO-nG basis sets Condensed Matter::Materials Science Tight binding Atomic orbital Group (periodic table) Physical and Theoretical Chemistry |
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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