Domain-averaged Fermi-hole Analysis for Solids
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F12%3A00389634" target="_blank" >RIV/67985858:_____/12:00389634 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4768920" target="_blank" >http://dx.doi.org/10.1063/1.4768920</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4768920" target="_blank" >10.1063/1.4768920</a>
Alternative languages
Result language
angličtina
Original language name
Domain-averaged Fermi-hole Analysis for Solids
Original language description
The domain-averaged Fermi hole (DAFH) orbitals provide highly visual representation of bonding in terms of orbital-like functions with attributed occupation numbers. It was successfully applied on many molecular systems including those with non-trivial bonding patterns. This article reports for the first time the extension of the DAFH analysis to the realm of extended periodic systems. Simple analytical model of DAFH orbital for single-band solids is introduced which allows to rationalize typical features that DAFH orbitals for extended systems may possess. In particular, a connection between Wannier and DAFH orbitals has been analyzed. The analysis of DAFH orbitals on the basis of DFT calculations is applied to hydrogen lattices of different dimensions as well as to the solids diamond, graphite, Na, Cu and NaCl. In case of hydrogen lattices, remarkable similarity is found between the DAFH orbitals evaluated with both the analytical approach and DFT. In case of the selected ionic and c
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Modern theoretical tools for the analysis of chemical bonding</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
137
Issue of the periodical within the volume
21
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
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UT code for WoS article
000312252900009
EID of the result in the Scopus database
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