Matches in SemOpenAlex for { <https://semopenalex.org/work/W1982280488> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W1982280488 abstract "Mercury condenses at $233phantom{rule{0.3em}{0ex}}mathrm{K}$ into the rhombohedral structure with an angle of 70.53ifmmode^circelsetextdegreefi{}. Theoretical predictions of this structure are difficult. While a Hartree-Fock treatment yields no binding at all, density-functional theory (DFT) approaches with gradient-corrected functionals predict a structure with a significantly too large lattice constant and an orthorhombic angle of about 60ifmmode^circelsetextdegreefi{}, which corresponds to an fcc structure. Surprisingly, the use of the simple local density approximation (LDA) functional yields the correct structure and lattice constants in very good agreement with experiment; relativistic effects are shown to be essential for reaching this agreement. In addition to DFT results, we present a wave-function-based correlation treatment of mercury and discuss in detail the effects of electron correlation on the lattice parameters of mercury including $d$-shell correlation and the influence of three-body terms in the many-body decomposition of the interatomic correlation energy. The lattice parameters obtained with this scheme at the coupled cluster level of theory agree within 1.5% with the experimental values. We further present the bulk modulus calculated within the wave-function approach, and compare to LDA and experimental values." @default.
- W1982280488 created "2016-06-24" @default.
- W1982280488 creator A5012553825 @default.
- W1982280488 creator A5027573012 @default.
- W1982280488 creator A5045994980 @default.
- W1982280488 creator A5066998364 @default.
- W1982280488 creator A5071867820 @default.
- W1982280488 date "2006-09-14" @default.
- W1982280488 modified "2023-09-23" @default.
- W1982280488 title "Lattice structure of mercury: Influence of electronic correlation" @default.
- W1982280488 cites W1681322973 @default.
- W1982280488 cites W1966104309 @default.
- W1982280488 cites W1966206595 @default.
- W1982280488 cites W2013344143 @default.
- W1982280488 cites W2015723183 @default.
- W1982280488 cites W2019008233 @default.
- W1982280488 cites W2035794969 @default.
- W1982280488 cites W2037861265 @default.
- W1982280488 cites W2046604198 @default.
- W1982280488 cites W2046634321 @default.
- W1982280488 cites W2051679778 @default.
- W1982280488 cites W2066311050 @default.
- W1982280488 cites W2073612718 @default.
- W1982280488 cites W2080922008 @default.
- W1982280488 cites W2088380112 @default.
- W1982280488 cites W2091825943 @default.
- W1982280488 cites W2095347148 @default.
- W1982280488 cites W4300816443 @default.
- W1982280488 doi "https://doi.org/10.1103/physrevb.74.094102" @default.
- W1982280488 hasPublicationYear "2006" @default.
- W1982280488 type Work @default.
- W1982280488 sameAs 1982280488 @default.
- W1982280488 citedByCount "56" @default.
- W1982280488 countsByYear W19822804882012 @default.
- W1982280488 countsByYear W19822804882013 @default.
- W1982280488 countsByYear W19822804882014 @default.
- W1982280488 countsByYear W19822804882015 @default.
- W1982280488 countsByYear W19822804882016 @default.
- W1982280488 countsByYear W19822804882017 @default.
- W1982280488 countsByYear W19822804882018 @default.
- W1982280488 countsByYear W19822804882019 @default.
- W1982280488 countsByYear W19822804882020 @default.
- W1982280488 countsByYear W19822804882021 @default.
- W1982280488 countsByYear W19822804882022 @default.
- W1982280488 crossrefType "journal-article" @default.
- W1982280488 hasAuthorship W1982280488A5012553825 @default.
- W1982280488 hasAuthorship W1982280488A5027573012 @default.
- W1982280488 hasAuthorship W1982280488A5045994980 @default.
- W1982280488 hasAuthorship W1982280488A5066998364 @default.
- W1982280488 hasAuthorship W1982280488A5071867820 @default.
- W1982280488 hasBestOaLocation W19822804882 @default.
- W1982280488 hasConcept C117220453 @default.
- W1982280488 hasConcept C121332964 @default.
- W1982280488 hasConcept C192562407 @default.
- W1982280488 hasConcept C199360897 @default.
- W1982280488 hasConcept C24890656 @default.
- W1982280488 hasConcept C2524010 @default.
- W1982280488 hasConcept C26873012 @default.
- W1982280488 hasConcept C2777777548 @default.
- W1982280488 hasConcept C2781204021 @default.
- W1982280488 hasConcept C33923547 @default.
- W1982280488 hasConcept C41008148 @default.
- W1982280488 hasConcept C86025842 @default.
- W1982280488 hasConceptScore W1982280488C117220453 @default.
- W1982280488 hasConceptScore W1982280488C121332964 @default.
- W1982280488 hasConceptScore W1982280488C192562407 @default.
- W1982280488 hasConceptScore W1982280488C199360897 @default.
- W1982280488 hasConceptScore W1982280488C24890656 @default.
- W1982280488 hasConceptScore W1982280488C2524010 @default.
- W1982280488 hasConceptScore W1982280488C26873012 @default.
- W1982280488 hasConceptScore W1982280488C2777777548 @default.
- W1982280488 hasConceptScore W1982280488C2781204021 @default.
- W1982280488 hasConceptScore W1982280488C33923547 @default.
- W1982280488 hasConceptScore W1982280488C41008148 @default.
- W1982280488 hasConceptScore W1982280488C86025842 @default.
- W1982280488 hasIssue "9" @default.
- W1982280488 hasLocation W19822804881 @default.
- W1982280488 hasLocation W19822804882 @default.
- W1982280488 hasOpenAccess W1982280488 @default.
- W1982280488 hasPrimaryLocation W19822804881 @default.
- W1982280488 hasRelatedWork W1558661211 @default.
- W1982280488 hasRelatedWork W1989629784 @default.
- W1982280488 hasRelatedWork W1994712817 @default.
- W1982280488 hasRelatedWork W2014622560 @default.
- W1982280488 hasRelatedWork W2033169357 @default.
- W1982280488 hasRelatedWork W2053180769 @default.
- W1982280488 hasRelatedWork W2085325820 @default.
- W1982280488 hasRelatedWork W2510645882 @default.
- W1982280488 hasRelatedWork W2744138385 @default.
- W1982280488 hasRelatedWork W2984953784 @default.
- W1982280488 hasVolume "74" @default.
- W1982280488 isParatext "false" @default.
- W1982280488 isRetracted "false" @default.
- W1982280488 magId "1982280488" @default.
- W1982280488 workType "article" @default.