FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2891920706> ?p ?o ?g. }

• W2891920706 endingPage "425503" @default.
• W2891920706 startingPage "425503" @default.
• W2891920706 abstract "The formation and migration energies of interstitial hydrogen in rutile TiO2 are obtained from first principles calculations. The computational approach was based on density functional theory with a semilocal generalised-gradient approximation functional, supplemented with an on-site Hubbard term to account for correlation among the Ti 3d electrons. Charge-transition levels are calculated and compared to previous theoretical studies. The donor character of hydrogen is examined in depth, focusing in particular on the tendency to form polaron-like configurations with the unpaired electron trapped at nearby titanium ions. Distinct minimum-energy paths of hydrogen migration and associated energy barriers were determined by the nudged elastic-band method. The present findings show clearly the strong anisotropy in the energy barriers for migration within the open c channels as opposed to migration crossing adjacent channels of the rutile lattice. For the rate-limiting step which leads to macroscopic diffusion along the c axis the corresponding rate and diffusion coefficient were also determined from transition-state theory. The results are discussed in connection to existing measurements of hydrogen diffusion and recent findings from electron paramagnetic resonance, electron-nuclear double resonance and muonium spectroscopies that probed the spatial localization of the electron spin." @default.
• W2891920706 created "2018-09-27" @default.
• W2891920706 creator A5023813925 @default.
• W2891920706 creator A5069376203 @default.
• W2891920706 creator A5072162520 @default.
• W2891920706 creator A5075700686 @default.
• W2891920706 date "2018-10-03" @default.
• W2891920706 modified "2023-09-27" @default.
• W2891920706 title "Electronic structure and migration of interstitial hydrogen in the rutile phase of TiO₂" @default.
• W2891920706 cites W1668873552 @default.
• W2891920706 cites W1967827544 @default.
• W2891920706 cites W1969786414 @default.
• W2891920706 cites W1970127494 @default.
• W2891920706 cites W1977542574 @default.
• W2891920706 cites W1978545388 @default.
• W2891920706 cites W1979544533 @default.
• W2891920706 cites W1979777876 @default.
• W2891920706 cites W1981368803 @default.
• W2891920706 cites W1981484075 @default.
• W2891920706 cites W1984458666 @default.
• W2891920706 cites W1986731219 @default.
• W2891920706 cites W1998141434 @default.
• W2891920706 cites W2017003332 @default.
• W2891920706 cites W2020603004 @default.
• W2891920706 cites W2025934035 @default.
• W2891920706 cites W2030976617 @default.
• W2891920706 cites W2030990630 @default.
• W2891920706 cites W2044071798 @default.
• W2891920706 cites W2052739167 @default.
• W2891920706 cites W2060944644 @default.
• W2891920706 cites W2063096104 @default.
• W2891920706 cites W2078295068 @default.
• W2891920706 cites W2079105963 @default.
• W2891920706 cites W2083222334 @default.
• W2891920706 cites W2085931853 @default.
• W2891920706 cites W2086513155 @default.
• W2891920706 cites W2087698390 @default.
• W2891920706 cites W2087963263 @default.
• W2891920706 cites W2108805843 @default.
• W2891920706 cites W2191311818 @default.
• W2891920706 cites W2230728100 @default.
• W2891920706 cites W2319754367 @default.
• W2891920706 cites W2328266046 @default.
• W2891920706 cites W2565866400 @default.
• W2891920706 cites W2772462676 @default.
• W2891920706 cites W3022073635 @default.
• W2891920706 cites W4252950635 @default.
• W2891920706 doi "https://doi.org/10.1088/1361-648x/aae0a2" @default.
• W2891920706 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30207294" @default.
• W2891920706 hasPublicationYear "2018" @default.
• W2891920706 type Work @default.
• W2891920706 sameAs 2891920706 @default.
• W2891920706 citedByCount "6" @default.
• W2891920706 countsByYear W28919207062019 @default.
• W2891920706 countsByYear W28919207062020 @default.
• W2891920706 countsByYear W28919207062021 @default.
• W2891920706 countsByYear W28919207062022 @default.
• W2891920706 countsByYear W28919207062023 @default.
• W2891920706 crossrefType "journal-article" @default.
• W2891920706 hasAuthorship W2891920706A5023813925 @default.
• W2891920706 hasAuthorship W2891920706A5069376203 @default.
• W2891920706 hasAuthorship W2891920706A5072162520 @default.
• W2891920706 hasAuthorship W2891920706A5075700686 @default.
• W2891920706 hasBestOaLocation W28919207062 @default.
• W2891920706 hasConcept C121332964 @default.
• W2891920706 hasConcept C14179194 @default.
• W2891920706 hasConcept C147120987 @default.
• W2891920706 hasConcept C147597530 @default.
• W2891920706 hasConcept C152365726 @default.
• W2891920706 hasConcept C155355069 @default.
• W2891920706 hasConcept C178790620 @default.
• W2891920706 hasConcept C184779094 @default.
• W2891920706 hasConcept C185592680 @default.
• W2891920706 hasConcept C187961010 @default.
• W2891920706 hasConcept C192562407 @default.
• W2891920706 hasConcept C26873012 @default.
• W2891920706 hasConcept C2777889555 @default.
• W2891920706 hasConcept C2780353496 @default.
• W2891920706 hasConcept C46141821 @default.
• W2891920706 hasConcept C512968161 @default.
• W2891920706 hasConcept C57863236 @default.
• W2891920706 hasConcept C60546165 @default.
• W2891920706 hasConcept C62520636 @default.
• W2891920706 hasConcept C64127065 @default.
• W2891920706 hasConcept C85725439 @default.
• W2891920706 hasConceptScore W2891920706C121332964 @default.
• W2891920706 hasConceptScore W2891920706C14179194 @default.
• W2891920706 hasConceptScore W2891920706C147120987 @default.
• W2891920706 hasConceptScore W2891920706C147597530 @default.
• W2891920706 hasConceptScore W2891920706C152365726 @default.
• W2891920706 hasConceptScore W2891920706C155355069 @default.
• W2891920706 hasConceptScore W2891920706C178790620 @default.
• W2891920706 hasConceptScore W2891920706C184779094 @default.
• W2891920706 hasConceptScore W2891920706C185592680 @default.
• W2891920706 hasConceptScore W2891920706C187961010 @default.
• W2891920706 hasConceptScore W2891920706C192562407 @default.
• W2891920706 hasConceptScore W2891920706C26873012 @default.
• W2891920706 hasConceptScore W2891920706C2777889555 @default.

• next