Matches in SemOpenAlex for { <https://semopenalex.org/work/W1981821932> ?p ?o ?g. }
Showing items 1 to 86 of
86
with 100 items per page.
- W1981821932 endingPage "4847" @default.
- W1981821932 startingPage "4829" @default.
- W1981821932 abstract "Fully relativistic first-principles electronic structure calculations of both the average structure and a supercell approximation of silver-free incommensurately modulated calaverite (AuTe2) are presented. The differences between the results of both calculations are relatively small for the occupation numbers and the density of states, but quite dramatic for the shape of the Fermi surface. From the occupation numbers it is concluded that a previously proposed idea for explaining the modulation, based on mixed valencies for the gold atoms, is probably not applicable. The calculated Fermi surface of the average structure shows that the modulation cannot be understood in terms of Fermi-surface nesting either. The density of states in the supercell approximation compares very favourably with recently obtained X-ray photoelectron spectroscopy data. A rigid-potential calculation shows that the integral of the one-electron valence energies for the supercell is substantially more negative than the corresponding energy for the average structure, while the electrostatic energy difference has the opposite sign but is much smaller. This provides a qualitative indication of the electronic instability of the average structure with respect to the modulation of the supercell. Finally the authors conclude that Te s-like states a (Te p-Au d)-like complex dominate the energetics of the modulation." @default.
- W1981821932 created "2016-06-24" @default.
- W1981821932 creator A5063093672 @default.
- W1981821932 creator A5071637458 @default.
- W1981821932 date "1990-06-04" @default.
- W1981821932 modified "2023-10-14" @default.
- W1981821932 title "First-principles electronic structure calculations for incommensurately modulated calaverite" @default.
- W1981821932 cites W1968567828 @default.
- W1981821932 cites W1981816361 @default.
- W1981821932 cites W1998712475 @default.
- W1981821932 cites W2000796296 @default.
- W1981821932 cites W2007804687 @default.
- W1981821932 cites W2014863381 @default.
- W1981821932 cites W2016850708 @default.
- W1981821932 cites W2023826800 @default.
- W1981821932 cites W2026907619 @default.
- W1981821932 cites W2036170300 @default.
- W1981821932 cites W2052637367 @default.
- W1981821932 cites W2053259813 @default.
- W1981821932 cites W2057755819 @default.
- W1981821932 cites W2057838466 @default.
- W1981821932 cites W2068093798 @default.
- W1981821932 cites W2078892845 @default.
- W1981821932 cites W2090486332 @default.
- W1981821932 cites W2092507955 @default.
- W1981821932 cites W2164495657 @default.
- W1981821932 doi "https://doi.org/10.1088/0953-8984/2/22/005" @default.
- W1981821932 hasPublicationYear "1990" @default.
- W1981821932 type Work @default.
- W1981821932 sameAs 1981821932 @default.
- W1981821932 citedByCount "17" @default.
- W1981821932 countsByYear W19818219322012 @default.
- W1981821932 countsByYear W19818219322014 @default.
- W1981821932 countsByYear W19818219322015 @default.
- W1981821932 countsByYear W19818219322016 @default.
- W1981821932 countsByYear W19818219322017 @default.
- W1981821932 countsByYear W19818219322018 @default.
- W1981821932 countsByYear W19818219322021 @default.
- W1981821932 crossrefType "journal-article" @default.
- W1981821932 hasAuthorship W1981821932A5063093672 @default.
- W1981821932 hasAuthorship W1981821932A5071637458 @default.
- W1981821932 hasConcept C121332964 @default.
- W1981821932 hasConcept C136498428 @default.
- W1981821932 hasConcept C147120987 @default.
- W1981821932 hasConcept C152365726 @default.
- W1981821932 hasConcept C153294291 @default.
- W1981821932 hasConcept C168900304 @default.
- W1981821932 hasConcept C185592680 @default.
- W1981821932 hasConcept C201991461 @default.
- W1981821932 hasConcept C26873012 @default.
- W1981821932 hasConcept C62520636 @default.
- W1981821932 hasConcept C80316258 @default.
- W1981821932 hasConcept C86025842 @default.
- W1981821932 hasConceptScore W1981821932C121332964 @default.
- W1981821932 hasConceptScore W1981821932C136498428 @default.
- W1981821932 hasConceptScore W1981821932C147120987 @default.
- W1981821932 hasConceptScore W1981821932C152365726 @default.
- W1981821932 hasConceptScore W1981821932C153294291 @default.
- W1981821932 hasConceptScore W1981821932C168900304 @default.
- W1981821932 hasConceptScore W1981821932C185592680 @default.
- W1981821932 hasConceptScore W1981821932C201991461 @default.
- W1981821932 hasConceptScore W1981821932C26873012 @default.
- W1981821932 hasConceptScore W1981821932C62520636 @default.
- W1981821932 hasConceptScore W1981821932C80316258 @default.
- W1981821932 hasConceptScore W1981821932C86025842 @default.
- W1981821932 hasIssue "22" @default.
- W1981821932 hasLocation W19818219321 @default.
- W1981821932 hasOpenAccess W1981821932 @default.
- W1981821932 hasPrimaryLocation W19818219321 @default.
- W1981821932 hasRelatedWork W2018718835 @default.
- W1981821932 hasRelatedWork W2039180492 @default.
- W1981821932 hasRelatedWork W2062145097 @default.
- W1981821932 hasRelatedWork W2087598421 @default.
- W1981821932 hasRelatedWork W2283917385 @default.
- W1981821932 hasRelatedWork W2361445939 @default.
- W1981821932 hasRelatedWork W2768993273 @default.
- W1981821932 hasRelatedWork W3009577854 @default.
- W1981821932 hasRelatedWork W3029254650 @default.
- W1981821932 hasRelatedWork W4283315338 @default.
- W1981821932 hasVolume "2" @default.
- W1981821932 isParatext "false" @default.
- W1981821932 isRetracted "false" @default.
- W1981821932 magId "1981821932" @default.
- W1981821932 workType "article" @default.