FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079862557> ?p ?o ?g. }

• W2079862557 endingPage "46" @default.
• W2079862557 startingPage "34" @default.
• W2079862557 abstract "We have performed density functional calculations for three 19-atom clusters, two 25-atom clusters, and one 18-atom cluster, each embedded in a Madelung potential that takes into account the long-range electrostatic interactions of the ion lattice of a NaBr crystal. One of the three 19-atom and one of the two 25-atom clusters model bulk crystalline NaBr; the others model a Mn2+ impurity trapped in a cubically symmetric crystalline electric field (CEF) site of the NaBr host. One of the latter has the NaBr bulk interatomic distance, while in the others relaxation of the Br atoms around the metallic impurity has been considered. The 18-atom cluster models a relaxed Mn impurity Na vacancy system. All of our calculated clusters have a Na site at the center, and they all include at least first and second nearest-neighbor host atoms. In the center of the doped clusters the Mn impurity replaces the missing Na ion. The electronic structure of the embedded impurity ion in its local environment was computed self-consistently by means of all-electron density functional theory (DFT) techniques. We have examined the lattice relaxation around the impurity and calculated the hyperfine coupling constants (HFCC). The results for the Mn electronic structure and for the HFCC are in agreement with experimental results using electron paramagnetic resonance measurements. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 34–46, 2000" @default.
• W2079862557 created "2016-06-24" @default.
• W2079862557 creator A5021195353 @default.
• W2079862557 creator A5035549040 @default.
• W2079862557 creator A5048695592 @default.
• W2079862557 creator A5060495068 @default.
• W2079862557 creator A5076774891 @default.
• W2079862557 creator A5080836501 @default.
• W2079862557 creator A5091852542 @default.
• W2079862557 date "2000-01-01" @default.
• W2079862557 modified "2023-10-01" @default.
• W2079862557 title "Density functional embedding approach to the Mn impurities in NaBr crystals" @default.
• W2079862557 cites W1516933842 @default.
• W2079862557 cites W1650728208 @default.
• W2079862557 cites W1661381634 @default.
• W2079862557 cites W1968376729 @default.
• W2079862557 cites W1975595602 @default.
• W2079862557 cites W1976417268 @default.
• W2079862557 cites W1985149977 @default.
• W2079862557 cites W1990549392 @default.
• W2079862557 cites W1990678100 @default.
• W2079862557 cites W1992773625 @default.
• W2079862557 cites W1993938864 @default.
• W2079862557 cites W1996101925 @default.
• W2079862557 cites W1997805018 @default.
• W2079862557 cites W2001428488 @default.
• W2079862557 cites W2004276821 @default.
• W2079862557 cites W2010823340 @default.
• W2079862557 cites W2014068089 @default.
• W2079862557 cites W2017610267 @default.
• W2079862557 cites W2019507225 @default.
• W2079862557 cites W2026679440 @default.
• W2079862557 cites W2027696728 @default.
• W2079862557 cites W2030976617 @default.
• W2079862557 cites W2031054874 @default.
• W2079862557 cites W2031545819 @default.
• W2079862557 cites W2035650358 @default.
• W2079862557 cites W2038533471 @default.
• W2079862557 cites W2040138783 @default.
• W2079862557 cites W2041338617 @default.
• W2079862557 cites W2065350646 @default.
• W2079862557 cites W2072615665 @default.
• W2079862557 cites W2080357481 @default.
• W2079862557 cites W2081987954 @default.
• W2079862557 cites W2091780346 @default.
• W2079862557 cites W2094040044 @default.
• W2079862557 cites W2230728100 @default.
• W2079862557 cites W2500706984 @default.
• W2079862557 cites W4255831578 @default.
• W2079862557 doi "https://doi.org/10.1002/1097-461x(2000)79:1<34::aid-qua5>3.0.co;2-c" @default.
• W2079862557 hasPublicationYear "2000" @default.
• W2079862557 type Work @default.
• W2079862557 sameAs 2079862557 @default.
• W2079862557 citedByCount "2" @default.
• W2079862557 crossrefType "journal-article" @default.
• W2079862557 hasAuthorship W2079862557A5021195353 @default.
• W2079862557 hasAuthorship W2079862557A5035549040 @default.
• W2079862557 hasAuthorship W2079862557A5048695592 @default.
• W2079862557 hasAuthorship W2079862557A5060495068 @default.
• W2079862557 hasAuthorship W2079862557A5076774891 @default.
• W2079862557 hasAuthorship W2079862557A5080836501 @default.
• W2079862557 hasAuthorship W2079862557A5091852542 @default.
• W2079862557 hasConcept C115624301 @default.
• W2079862557 hasConcept C121332964 @default.
• W2079862557 hasConcept C131468747 @default.
• W2079862557 hasConcept C131538251 @default.
• W2079862557 hasConcept C145148216 @default.
• W2079862557 hasConcept C147597530 @default.
• W2079862557 hasConcept C149635348 @default.
• W2079862557 hasConcept C152365726 @default.
• W2079862557 hasConcept C164866538 @default.
• W2079862557 hasConcept C178790620 @default.
• W2079862557 hasConcept C184779094 @default.
• W2079862557 hasConcept C185592680 @default.
• W2079862557 hasConcept C186717277 @default.
• W2079862557 hasConcept C199360897 @default.
• W2079862557 hasConcept C26873012 @default.
• W2079862557 hasConcept C41008148 @default.
• W2079862557 hasConcept C41999313 @default.
• W2079862557 hasConcept C58312451 @default.
• W2079862557 hasConcept C71987851 @default.
• W2079862557 hasConcept C8010536 @default.
• W2079862557 hasConcept C86025842 @default.
• W2079862557 hasConceptScore W2079862557C115624301 @default.
• W2079862557 hasConceptScore W2079862557C121332964 @default.
• W2079862557 hasConceptScore W2079862557C131468747 @default.
• W2079862557 hasConceptScore W2079862557C131538251 @default.
• W2079862557 hasConceptScore W2079862557C145148216 @default.
• W2079862557 hasConceptScore W2079862557C147597530 @default.
• W2079862557 hasConceptScore W2079862557C149635348 @default.
• W2079862557 hasConceptScore W2079862557C152365726 @default.
• W2079862557 hasConceptScore W2079862557C164866538 @default.
• W2079862557 hasConceptScore W2079862557C178790620 @default.
• W2079862557 hasConceptScore W2079862557C184779094 @default.
• W2079862557 hasConceptScore W2079862557C185592680 @default.
• W2079862557 hasConceptScore W2079862557C186717277 @default.
• W2079862557 hasConceptScore W2079862557C199360897 @default.
• W2079862557 hasConceptScore W2079862557C26873012 @default.

• next