| Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2. | |
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MedLine Citation:
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PMID: 11574718 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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The valence-electron density distribution of the average structure of incommensurately modulated calaverite, AuTe2, has been computed using density-functional theory. High-density regions, centered around the Au and Te atoms, are not spheric, but present charge concentrations along the Au-Te and Te-Te bonds. The electronic band structure and its corresponding density of states reveal the presence of three electronic band groups, constituted mainly by Te 5s, Au 5d and hybrids of Te 6p + Au 6s + Au 5d orbitals. The electrons belonging to the last block are responsible for the chemical bonds. |
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Authors:
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R Caracas; X Gonze |
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Publication Detail:
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Type: Journal Article Date: 2001-09-29 |
Journal Detail:
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Title: Acta crystallographica. Section B, Structural science Volume: 57 ISSN: 0108-7681 ISO Abbreviation: Acta Crystallogr., B Publication Date: 2001 Oct |
Date Detail:
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Created Date: 2001-09-27 Completed Date: 2002-01-14 Revised Date: 2007-07-24 |
Medline Journal Info:
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Nlm Unique ID: 8403252 Medline TA: Acta Crystallogr B Country: Denmark |
Other Details:
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Languages: eng Pagination: 633-7 Citation Subset: - |
Affiliation:
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Université Catholique de Louvain, Laboratoire de Physico-Chimie et de Physique de Matériaux, pl. Croix du Sud 1, 1348 Louvain-la-Neuve, Belgium. caracas@pcpm.ucl.ac.be |
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