FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2035158988> ?p ?o ?g. }

• W2035158988 abstract "The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance in many technological fields and paramount in the study of the phase stability of known and predicted compounds. In this work, we present a comparison between reaction energies provided by experiments and computed by DFT in the generalized gradient approximation (GGA), using a Hubbard $U$ parameter for some transition metal elements (GGA+$U$). We use a data set of 135 reactions involving the formation of ternary oxides from binary oxides in a broad range of chemistries and crystal structures. We find that the computational errors can be modeled by a normal distribution with a mean close to zero and a standard deviation of 24 meV/atom. The significantly smaller error compared to the more commonly reported errors in the formation energies from the elements is related to the larger cancellation of errors in energies when reactions involve chemically similar compounds. This result is of importance for phase diagram computations for which the relevant reaction energies are often not from the elements but from chemically close phases (e.g., ternary oxides versus binary oxides). In addition, we discuss the distribution of computational errors among chemistries and show that the use of a Hubbard $U$ parameter is critical to the accuracy of reaction energies involving transition metals even when no major change in formal oxidation state is occurring." @default.
• W2035158988 created "2016-06-24" @default.
• W2035158988 creator A5002723657 @default.
• W2035158988 creator A5005467263 @default.
• W2035158988 creator A5014983956 @default.
• W2035158988 creator A5027208775 @default.
• W2035158988 creator A5080560042 @default.
• W2035158988 date "2012-04-30" @default.
• W2035158988 modified "2023-10-17" @default.
• W2035158988 title "Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability" @default.
• W2035158988 cites W1596134677 @default.
• W2035158988 cites W1654464751 @default.
• W2035158988 cites W1964579154 @default.
• W2035158988 cites W1966156734 @default.
• W2035158988 cites W1968568781 @default.
• W2035158988 cites W1969821923 @default.
• W2035158988 cites W1970127494 @default.
• W2035158988 cites W1977700257 @default.
• W2035158988 cites W1981368803 @default.
• W2035158988 cites W1982598895 @default.
• W2035158988 cites W1982922895 @default.
• W2035158988 cites W1985628158 @default.
• W2035158988 cites W1995084160 @default.
• W2035158988 cites W1996797451 @default.
• W2035158988 cites W1997241782 @default.
• W2035158988 cites W1998010646 @default.
• W2035158988 cites W2000290293 @default.
• W2035158988 cites W2002007995 @default.
• W2035158988 cites W2003076314 @default.
• W2035158988 cites W2003360724 @default.
• W2035158988 cites W2007395042 @default.
• W2035158988 cites W2009438659 @default.
• W2035158988 cites W2009910938 @default.
• W2035158988 cites W2012982996 @default.
• W2035158988 cites W2017154529 @default.
• W2035158988 cites W2017156341 @default.
• W2035158988 cites W2027123307 @default.
• W2035158988 cites W2027184266 @default.
• W2035158988 cites W2028513329 @default.
• W2035158988 cites W2029313532 @default.
• W2035158988 cites W2032705911 @default.
• W2035158988 cites W2035089912 @default.
• W2035158988 cites W2035825747 @default.
• W2035158988 cites W2036061355 @default.
• W2035158988 cites W2036510136 @default.
• W2035158988 cites W2040195084 @default.
• W2035158988 cites W2045738083 @default.
• W2035158988 cites W2047669655 @default.
• W2035158988 cites W2049093560 @default.
• W2035158988 cites W2049101676 @default.
• W2035158988 cites W2051017799 @default.
• W2035158988 cites W2052424333 @default.
• W2035158988 cites W2060811177 @default.
• W2035158988 cites W2061220394 @default.
• W2035158988 cites W2065115495 @default.
• W2035158988 cites W2067342226 @default.
• W2035158988 cites W2069313223 @default.
• W2035158988 cites W2072808339 @default.
• W2035158988 cites W2085093563 @default.
• W2035158988 cites W2091010645 @default.
• W2035158988 cites W2099083572 @default.
• W2035158988 cites W2103060835 @default.
• W2035158988 cites W2106238224 @default.
• W2035158988 cites W2106477183 @default.
• W2035158988 cites W2114131781 @default.
• W2035158988 cites W2131178408 @default.
• W2035158988 cites W2139060521 @default.
• W2035158988 cites W2141431330 @default.
• W2035158988 cites W2153327932 @default.
• W2035158988 cites W2162653998 @default.
• W2035158988 cites W2316317976 @default.
• W2035158988 cites W2325117587 @default.
• W2035158988 cites W2331520253 @default.
• W2035158988 cites W2415699467 @default.
• W2035158988 cites W2467549077 @default.
• W2035158988 cites W2950873748 @default.
• W2035158988 cites W2977504015 @default.
• W2035158988 doi "https://doi.org/10.1103/physrevb.85.155208" @default.
• W2035158988 hasPublicationYear "2012" @default.
• W2035158988 type Work @default.
• W2035158988 sameAs 2035158988 @default.
• W2035158988 citedByCount "366" @default.
• W2035158988 countsByYear W20351589882012 @default.
• W2035158988 countsByYear W20351589882013 @default.
• W2035158988 countsByYear W20351589882014 @default.
• W2035158988 countsByYear W20351589882015 @default.
• W2035158988 countsByYear W20351589882016 @default.
• W2035158988 countsByYear W20351589882017 @default.
• W2035158988 countsByYear W20351589882018 @default.
• W2035158988 countsByYear W20351589882019 @default.
• W2035158988 countsByYear W20351589882020 @default.
• W2035158988 countsByYear W20351589882021 @default.
• W2035158988 countsByYear W20351589882022 @default.
• W2035158988 countsByYear W20351589882023 @default.
• W2035158988 crossrefType "journal-article" @default.
• W2035158988 hasAuthorship W2035158988A5002723657 @default.
• W2035158988 hasAuthorship W2035158988A5005467263 @default.
• W2035158988 hasAuthorship W2035158988A5014983956 @default.
• W2035158988 hasAuthorship W2035158988A5027208775 @default.
• W2035158988 hasAuthorship W2035158988A5080560042 @default.

• next