FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056464401> ?p ?o ?g. }

• W2056464401 endingPage "4823" @default.
• W2056464401 startingPage "4811" @default.
• W2056464401 abstract "Transition metal elements, alloys, and intermetallic compounds often adopt the body centered cubic (bcc) and face centered cubic (fcc) structures. By comparing quantitative density functional with qualitative tight-binding calculations, we analyze the electronic factors which make the bcc and fcc structures energetically favorable. To do so, we develop a tight-binding function, DeltaE(star), a function that measures the energetic effects of transferring electrons within wave vector stars. This function allows one to connect distortions in solids to the Jahn-Teller effect in molecules and to provide an orbital perspective on structure determining deformations in alloys. We illustrate its use by considering first a two-dimensional square net. We then turn to three-dimensional fcc and bcc structures, and distortions of these. Using DeltaE(star), we rationalize the differences in energy of these structures. We are able to deduce which orbitals are responsible for instabilities in seven to nine valence electron per atom (e(-)/a) bcc systems and five and six e(-)/a fcc structures. Finally we demonstrate that these results account for the bcc and fcc type structures found in both the elements and binary intermetallic compounds of group 4 through 9 transition metal atoms. The outline of a theory of metal structure deformations based on loss of point group operation rather than translational symmetry is presented." @default.
• W2056464401 created "2016-06-24" @default.
• W2056464401 creator A5001331359 @default.
• W2056464401 creator A5025312170 @default.
• W2056464401 date "2002-04-06" @default.
• W2056464401 modified "2023-09-22" @default.
• W2056464401 title "Bcc and Fcc Transition Metals and Alloys: A Central Role for the Jahn−Teller Effect in Explaining Their Ideal and Distorted Structures" @default.
• W2056464401 cites W1517089300 @default.
• W2056464401 cites W1595666339 @default.
• W2056464401 cites W1965287289 @default.
• W2056464401 cites W1970768047 @default.
• W2056464401 cites W1974429933 @default.
• W2056464401 cites W1975217452 @default.
• W2056464401 cites W1982014684 @default.
• W2056464401 cites W1982580056 @default.
• W2056464401 cites W1987543796 @default.
• W2056464401 cites W1988762313 @default.
• W2056464401 cites W1991279977 @default.
• W2056464401 cites W1993920696 @default.
• W2056464401 cites W1994057526 @default.
• W2056464401 cites W1996934328 @default.
• W2056464401 cites W2001263364 @default.
• W2056464401 cites W2001544266 @default.
• W2056464401 cites W2004592004 @default.
• W2056464401 cites W2007018008 @default.
• W2056464401 cites W2007395042 @default.
• W2056464401 cites W2018261174 @default.
• W2056464401 cites W2020498783 @default.
• W2056464401 cites W2024304705 @default.
• W2056464401 cites W2028314555 @default.
• W2056464401 cites W2030976617 @default.
• W2056464401 cites W2033897675 @default.
• W2056464401 cites W2034929462 @default.
• W2056464401 cites W2034961722 @default.
• W2056464401 cites W2036113194 @default.
• W2056464401 cites W2040922698 @default.
• W2056464401 cites W2041160506 @default.
• W2056464401 cites W2044355358 @default.
• W2056464401 cites W2046928344 @default.
• W2056464401 cites W2049677585 @default.
• W2056464401 cites W2050657070 @default.
• W2056464401 cites W2051375591 @default.
• W2056464401 cites W2052314908 @default.
• W2056464401 cites W2061491645 @default.
• W2056464401 cites W2063178276 @default.
• W2056464401 cites W2066571785 @default.
• W2056464401 cites W2071312077 @default.
• W2056464401 cites W2073385066 @default.
• W2056464401 cites W2074373336 @default.
• W2056464401 cites W2079105963 @default.
• W2056464401 cites W2081745704 @default.
• W2056464401 cites W2083222334 @default.
• W2056464401 cites W2083977672 @default.
• W2056464401 cites W2085872799 @default.
• W2056464401 cites W2086460779 @default.
• W2056464401 cites W2086485564 @default.
• W2056464401 cites W2087585288 @default.
• W2056464401 cites W2087634986 @default.
• W2056464401 cites W2087698390 @default.
• W2056464401 cites W2087937252 @default.
• W2056464401 cites W2088380112 @default.
• W2056464401 cites W2090195555 @default.
• W2056464401 cites W2090975996 @default.
• W2056464401 cites W2095411314 @default.
• W2056464401 cites W2098432400 @default.
• W2056464401 cites W2107278155 @default.
• W2056464401 cites W2117868972 @default.
• W2056464401 cites W2130534111 @default.
• W2056464401 cites W2149208519 @default.
• W2056464401 cites W2160696965 @default.
• W2056464401 cites W2171962907 @default.
• W2056464401 cites W2173366814 @default.
• W2056464401 cites W2224431030 @default.
• W2056464401 cites W2230728100 @default.
• W2056464401 cites W2277153353 @default.
• W2056464401 cites W2333086912 @default.
• W2056464401 cites W2952332269 @default.
• W2056464401 cites W3005387647 @default.
• W2056464401 doi "https://doi.org/10.1021/ja0114557" @default.
• W2056464401 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11971731" @default.
• W2056464401 hasPublicationYear "2002" @default.
• W2056464401 type Work @default.
• W2056464401 sameAs 2056464401 @default.
• W2056464401 citedByCount "35" @default.
• W2056464401 countsByYear W20564644012013 @default.
• W2056464401 countsByYear W20564644012014 @default.
• W2056464401 countsByYear W20564644012015 @default.
• W2056464401 countsByYear W20564644012016 @default.
• W2056464401 countsByYear W20564644012017 @default.
• W2056464401 countsByYear W20564644012018 @default.
• W2056464401 countsByYear W20564644012019 @default.
• W2056464401 countsByYear W20564644012020 @default.
• W2056464401 countsByYear W20564644012021 @default.
• W2056464401 countsByYear W20564644012022 @default.
• W2056464401 countsByYear W20564644012023 @default.
• W2056464401 crossrefType "journal-article" @default.
• W2056464401 hasAuthorship W2056464401A5001331359 @default.
• W2056464401 hasAuthorship W2056464401A5025312170 @default.

• next