FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2055298805> ?p ?o ?g. }

• W2055298805 abstract "Using the B3PW hybrid exchange-correlation functional within density-functional theory and employing Gaussian-type basis sets, we calculated the atomic and electronic structures and thermodynamic stability of three double-layered (DL) $mathrm{Sr}mathrm{Ti}{mathrm{O}}_{3}(001)$ surfaces: (i) SrO-terminated, (ii) $mathrm{Ti}{mathrm{O}}_{2}$-terminated, and (iii) $(2ifmmodetimeselsetexttimesfi{}1)$ reconstruction of $mathrm{Ti}{mathrm{O}}_{2}$-terminated $mathrm{Sr}mathrm{Ti}{mathrm{O}}_{3}(001)$ recently suggested by Erdman et al. [Nature (London) 419, 55 (2002)]. A thermodynamic stability diagram obtained from first-principles calculations shows that regular $mathrm{Ti}{mathrm{O}}_{2}$- and SrO-terminated surfaces are the most stable. The stability regions of $(2ifmmodetimeselsetexttimesfi{}1)$ DL $mathrm{Ti}{mathrm{O}}_{2}$- and DL SrO-terminated surfaces lie beyond the precipitation lines of SrO and $mathrm{Ti}{mathrm{O}}_{2}$ compounds and thus are less stable with respect to regular $mathrm{Sr}mathrm{Ti}{mathrm{O}}_{3}(001)$ surfaces. Analysis of the stability diagram suggests that Sr precipitation on $mathrm{Sr}mathrm{Ti}{mathrm{O}}_{3}$ surface never occurs. Our simulations show a substantial increase of Ti-O covalency on the DL surfaces as compared to the regular surfaces, which are themselves more covalent than the crystalline bulk. The implications of our calculated results for recent experimental observations are discussed." @default.
• W2055298805 created "2016-06-24" @default.
• W2055298805 creator A5009091089 @default.
• W2055298805 creator A5020179795 @default.
• W2055298805 creator A5033425637 @default.
• W2055298805 creator A5048351049 @default.
• W2055298805 creator A5086805285 @default.
• W2055298805 date "2007-03-19" @default.
• W2055298805 modified "2023-09-24" @default.
• W2055298805 title "Electronic structure and thermodynamic stability of double-layered<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>Sr</mml:mi><mml:mi mathvariant=normal>Ti</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>surfaces:<i>Ab initio</i>simulations" @default.
• W2055298805 cites W1613252585 @default.
• W2055298805 cites W1643713250 @default.
• W2055298805 cites W1845341135 @default.
• W2055298805 cites W1947686267 @default.
• W2055298805 cites W1966182479 @default.
• W2055298805 cites W1968004480 @default.
• W2055298805 cites W1969888286 @default.
• W2055298805 cites W1973259813 @default.
• W2055298805 cites W1974482139 @default.
• W2055298805 cites W1978940541 @default.
• W2055298805 cites W1981528046 @default.
• W2055298805 cites W1987166753 @default.
• W2055298805 cites W1996592132 @default.
• W2055298805 cites W1999219717 @default.
• W2055298805 cites W2005621113 @default.
• W2055298805 cites W2009104602 @default.
• W2055298805 cites W2010317436 @default.
• W2055298805 cites W2020023607 @default.
• W2055298805 cites W2022298832 @default.
• W2055298805 cites W2024477553 @default.
• W2055298805 cites W2029602555 @default.
• W2055298805 cites W2031278760 @default.
• W2055298805 cites W2033201398 @default.
• W2055298805 cites W2034210026 @default.
• W2055298805 cites W2035210479 @default.
• W2055298805 cites W2036113194 @default.
• W2055298805 cites W2040567161 @default.
• W2055298805 cites W2047367090 @default.
• W2055298805 cites W2047613278 @default.
• W2055298805 cites W2047882804 @default.
• W2055298805 cites W2060579551 @default.
• W2055298805 cites W2064882452 @default.
• W2055298805 cites W2071100298 @default.
• W2055298805 cites W2080357155 @default.
• W2055298805 cites W2091215869 @default.
• W2055298805 cites W2091521613 @default.
• W2055298805 cites W2126360621 @default.
• W2055298805 cites W2143981217 @default.
• W2055298805 cites W2156185777 @default.
• W2055298805 cites W2157575669 @default.
• W2055298805 cites W2161192859 @default.
• W2055298805 cites W2167543352 @default.
• W2055298805 cites W3008970853 @default.
• W2055298805 doi "https://doi.org/10.1103/physrevb.75.115417" @default.
• W2055298805 hasPublicationYear "2007" @default.
• W2055298805 type Work @default.
• W2055298805 sameAs 2055298805 @default.
• W2055298805 citedByCount "93" @default.
• W2055298805 countsByYear W20552988052012 @default.
• W2055298805 countsByYear W20552988052013 @default.
• W2055298805 countsByYear W20552988052014 @default.
• W2055298805 countsByYear W20552988052015 @default.
• W2055298805 countsByYear W20552988052016 @default.
• W2055298805 countsByYear W20552988052017 @default.
• W2055298805 countsByYear W20552988052018 @default.
• W2055298805 countsByYear W20552988052019 @default.
• W2055298805 countsByYear W20552988052020 @default.
• W2055298805 countsByYear W20552988052021 @default.
• W2055298805 countsByYear W20552988052022 @default.
• W2055298805 countsByYear W20552988052023 @default.
• W2055298805 crossrefType "journal-article" @default.
• W2055298805 hasAuthorship W2055298805A5009091089 @default.
• W2055298805 hasAuthorship W2055298805A5020179795 @default.
• W2055298805 hasAuthorship W2055298805A5033425637 @default.
• W2055298805 hasAuthorship W2055298805A5048351049 @default.
• W2055298805 hasAuthorship W2055298805A5086805285 @default.
• W2055298805 hasBestOaLocation W20552988052 @default.
• W2055298805 hasConcept C114614502 @default.
• W2055298805 hasConcept C121332964 @default.
• W2055298805 hasConcept C185592680 @default.
• W2055298805 hasConcept C186399102 @default.
• W2055298805 hasConcept C192562407 @default.
• W2055298805 hasConcept C33923547 @default.
• W2055298805 hasConcept C44280652 @default.
• W2055298805 hasConcept C62520636 @default.
• W2055298805 hasConcept C8010536 @default.
• W2055298805 hasConcept C85906118 @default.
• W2055298805 hasConcept C97355855 @default.
• W2055298805 hasConceptScore W2055298805C114614502 @default.
• W2055298805 hasConceptScore W2055298805C121332964 @default.
• W2055298805 hasConceptScore W2055298805C185592680 @default.
• W2055298805 hasConceptScore W2055298805C186399102 @default.
• W2055298805 hasConceptScore W2055298805C192562407 @default.
• W2055298805 hasConceptScore W2055298805C33923547 @default.
• W2055298805 hasConceptScore W2055298805C44280652 @default.
• W2055298805 hasConceptScore W2055298805C62520636 @default.
• W2055298805 hasConceptScore W2055298805C8010536 @default.
• W2055298805 hasConceptScore W2055298805C85906118 @default.
• W2055298805 hasConceptScore W2055298805C97355855 @default.
• W2055298805 hasIssue "11" @default.

• next