FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2002802196> ?p ?o ?g. }

• W2002802196 endingPage "358" @default.
• W2002802196 startingPage "348" @default.
• W2002802196 abstract "Abstract In this work, we present a theoretical study (based on DFT-calculations) in a wide pressure range of the structural and electronic properties and the stability of compounds crystallising in a TlI- or CrB-type structure. Both structure types have the characteristic structural feature of zigzag chains with unusual short homonuclear distances. The main focus of this study is to elucidate the nature of bonding within these zigzag chains at ambient and elevated pressure. For this purpose we discuss the evolution of the distances within the zigzag chains with pressure, the transition pressure of the phase transition to a CsCl-type arrangement (high-pressure phase) and compressibilities of the low- and high-pressure phases. For a better understanding of the structure and bonding, the band structures of these compounds are evaluated. The calculations are complemented by an orbital analysis using the crystal orbital Hamilton population (COHP) and an analysis of the electronic density topology with the electron localisation function (ELF). Our study indicates that there is a bonding electron pair in compounds crystallising in the CrB-type structure and that the nature of the electron pair does not change significantly at elevated pressure up to the phase transition. However, the “character” of the additional electron pair in the In-monohalides (TlI-type structure) changes with increasing pressure from nonbonding to bonding. The phase transition to a CsCl- type structure implies a fundamental change to nonbonding stereochemically inert electron pairs for all compounds." @default.
• W2002802196 created "2016-06-24" @default.
• W2002802196 creator A5081658880 @default.
• W2002802196 creator A5089881651 @default.
• W2002802196 date "2004-06-01" @default.
• W2002802196 modified "2023-09-23" @default.
• W2002802196 title "<i>Ab initio</i> investigations of TlI-type compounds under high pressure" @default.
• W2002802196 cites W1977052615 @default.
• W2002802196 cites W1981084407 @default.
• W2002802196 cites W1981368803 @default.
• W2002802196 cites W1988762313 @default.
• W2002802196 cites W2023549469 @default.
• W2002802196 cites W2026338951 @default.
• W2002802196 cites W2036113194 @default.
• W2002802196 cites W2056885837 @default.
• W2002802196 cites W2057841215 @default.
• W2002802196 cites W2079486980 @default.
• W2002802196 cites W2082129163 @default.
• W2002802196 cites W2088043604 @default.
• W2002802196 cites W2091255839 @default.
• W2002802196 cites W2093914988 @default.
• W2002802196 cites W2129946296 @default.
• W2002802196 cites W2148571090 @default.
• W2002802196 cites W2950923213 @default.
• W2002802196 doi "https://doi.org/10.1524/zkri.219.6.348.34636" @default.
• W2002802196 hasPublicationYear "2004" @default.
• W2002802196 type Work @default.
• W2002802196 sameAs 2002802196 @default.
• W2002802196 citedByCount "17" @default.
• W2002802196 countsByYear W20028021962012 @default.
• W2002802196 countsByYear W20028021962013 @default.
• W2002802196 countsByYear W20028021962014 @default.
• W2002802196 countsByYear W20028021962018 @default.
• W2002802196 countsByYear W20028021962020 @default.
• W2002802196 countsByYear W20028021962023 @default.
• W2002802196 crossrefType "journal-article" @default.
• W2002802196 hasAuthorship W2002802196A5081658880 @default.
• W2002802196 hasAuthorship W2002802196A5089881651 @default.
• W2002802196 hasConcept C115624301 @default.
• W2002802196 hasConcept C121332964 @default.
• W2002802196 hasConcept C147120987 @default.
• W2002802196 hasConcept C147597530 @default.
• W2002802196 hasConcept C149288129 @default.
• W2002802196 hasConcept C152365726 @default.
• W2002802196 hasConcept C159467904 @default.
• W2002802196 hasConcept C178790620 @default.
• W2002802196 hasConcept C183971685 @default.
• W2002802196 hasConcept C185592680 @default.
• W2002802196 hasConcept C192271897 @default.
• W2002802196 hasConcept C198179714 @default.
• W2002802196 hasConcept C2524010 @default.
• W2002802196 hasConcept C26873012 @default.
• W2002802196 hasConcept C2781442258 @default.
• W2002802196 hasConcept C32909587 @default.
• W2002802196 hasConcept C33923547 @default.
• W2002802196 hasConcept C44280652 @default.
• W2002802196 hasConcept C62520636 @default.
• W2002802196 hasConcept C8010536 @default.
• W2002802196 hasConcept C86025842 @default.
• W2002802196 hasConceptScore W2002802196C115624301 @default.
• W2002802196 hasConceptScore W2002802196C121332964 @default.
• W2002802196 hasConceptScore W2002802196C147120987 @default.
• W2002802196 hasConceptScore W2002802196C147597530 @default.
• W2002802196 hasConceptScore W2002802196C149288129 @default.
• W2002802196 hasConceptScore W2002802196C152365726 @default.
• W2002802196 hasConceptScore W2002802196C159467904 @default.
• W2002802196 hasConceptScore W2002802196C178790620 @default.
• W2002802196 hasConceptScore W2002802196C183971685 @default.
• W2002802196 hasConceptScore W2002802196C185592680 @default.
• W2002802196 hasConceptScore W2002802196C192271897 @default.
• W2002802196 hasConceptScore W2002802196C198179714 @default.
• W2002802196 hasConceptScore W2002802196C2524010 @default.
• W2002802196 hasConceptScore W2002802196C26873012 @default.
• W2002802196 hasConceptScore W2002802196C2781442258 @default.
• W2002802196 hasConceptScore W2002802196C32909587 @default.
• W2002802196 hasConceptScore W2002802196C33923547 @default.
• W2002802196 hasConceptScore W2002802196C44280652 @default.
• W2002802196 hasConceptScore W2002802196C62520636 @default.
• W2002802196 hasConceptScore W2002802196C8010536 @default.
• W2002802196 hasConceptScore W2002802196C86025842 @default.
• W2002802196 hasIssue "6" @default.
• W2002802196 hasLocation W20028021961 @default.
• W2002802196 hasOpenAccess W2002802196 @default.
• W2002802196 hasPrimaryLocation W20028021961 @default.
• W2002802196 hasRelatedWork W1965606104 @default.
• W2002802196 hasRelatedWork W1969036027 @default.
• W2002802196 hasRelatedWork W1971698142 @default.
• W2002802196 hasRelatedWork W1978168759 @default.
• W2002802196 hasRelatedWork W2012408049 @default.
• W2002802196 hasRelatedWork W2032793705 @default.
• W2002802196 hasRelatedWork W2057131348 @default.
• W2002802196 hasRelatedWork W2066711016 @default.
• W2002802196 hasRelatedWork W2901139562 @default.
• W2002802196 hasRelatedWork W3036230182 @default.
• W2002802196 hasVolume "219" @default.
• W2002802196 isParatext "false" @default.
• W2002802196 isRetracted "false" @default.
• W2002802196 magId "2002802196" @default.

• next