Matches in SemOpenAlex for { <https://semopenalex.org/work/W4361278829> ?p ?o ?g. }
- W4361278829 endingPage "6851" @default.
- W4361278829 startingPage "6843" @default.
- W4361278829 abstract "A proper modeling is essential for calculating the surface properties of complex oxides, for example, perovskite oxides. Many studies have shown that traditional selections of slab models, either symmetric or asymmetric ones, may vary the calculated results of the polar surfaces, which will finally affect the perception of surface properties. To solve this issue, we proposed a passivation method to handle the complex polar surfaces, where the pseudo-atoms with fractional charges were used to balance non-zero net charges on one side of the surfaces. Based on this method, we revisited the low-index surfaces of LaCoO3, including (11̅02), (1̅104), and (0001) surfaces, with different terminations. The results suggested that the (11̅02)-LaO, (11̅02)-CoO2, and (0001)-LaO3 terminations were stable surfaces in different O and Co chemical environments. The oxygen vacancy formation energies (EOv) of the (11̅02)-LaO and (11̅02)-CoO2 terminations were also evaluated. Different from the unpassivated cases, the EOv of the passivated LaO and CoO2 terminations converged rapidly when slab thickness increased. The upward shift trend of the EOv after passivation was more consistent with the experimental results. The electronic structure analysis indicated that the oxygen vacancy mainly changed the valence state of the surrounding Co atoms. This work provides a more accurate calculation method, which may benefit the study on catalytic properties of complex oxides." @default.
- W4361278829 created "2023-03-31" @default.
- W4361278829 creator A5002628335 @default.
- W4361278829 creator A5002700038 @default.
- W4361278829 creator A5017004837 @default.
- W4361278829 creator A5048921157 @default.
- W4361278829 creator A5079941708 @default.
- W4361278829 date "2023-03-30" @default.
- W4361278829 modified "2023-10-09" @default.
- W4361278829 title "Revisiting the Low-Index Surfaces of LaCoO<sub>3</sub> with a Passivation Strategy" @default.
- W4361278829 cites W1963934009 @default.
- W4361278829 cites W1968340685 @default.
- W4361278829 cites W1970127494 @default.
- W4361278829 cites W1971686708 @default.
- W4361278829 cites W1971855062 @default.
- W4361278829 cites W1978940541 @default.
- W4361278829 cites W1981368803 @default.
- W4361278829 cites W1986731219 @default.
- W4361278829 cites W1993399250 @default.
- W4361278829 cites W2007395042 @default.
- W4361278829 cites W2015773728 @default.
- W4361278829 cites W2030445491 @default.
- W4361278829 cites W2036926759 @default.
- W4361278829 cites W2051117331 @default.
- W4361278829 cites W2056321011 @default.
- W4361278829 cites W2067940956 @default.
- W4361278829 cites W2075170224 @default.
- W4361278829 cites W2079105963 @default.
- W4361278829 cites W2082095603 @default.
- W4361278829 cites W2082148420 @default.
- W4361278829 cites W2083222334 @default.
- W4361278829 cites W2086315752 @default.
- W4361278829 cites W2090462094 @default.
- W4361278829 cites W2129343984 @default.
- W4361278829 cites W2151800339 @default.
- W4361278829 cites W2165589187 @default.
- W4361278829 cites W2322519782 @default.
- W4361278829 cites W2323290612 @default.
- W4361278829 cites W2324017643 @default.
- W4361278829 cites W2508549730 @default.
- W4361278829 cites W2736109248 @default.
- W4361278829 cites W2754948150 @default.
- W4361278829 cites W2929114893 @default.
- W4361278829 cites W2948043320 @default.
- W4361278829 cites W2954391040 @default.
- W4361278829 cites W2970499624 @default.
- W4361278829 cites W2971963260 @default.
- W4361278829 cites W2985753184 @default.
- W4361278829 cites W2992383448 @default.
- W4361278829 cites W2994830509 @default.
- W4361278829 cites W3011660275 @default.
- W4361278829 cites W3011716811 @default.
- W4361278829 cites W3048321263 @default.
- W4361278829 cites W3099005150 @default.
- W4361278829 cites W3104169267 @default.
- W4361278829 cites W3105007945 @default.
- W4361278829 cites W3110740356 @default.
- W4361278829 cites W3145035683 @default.
- W4361278829 cites W3156357291 @default.
- W4361278829 cites W3164208604 @default.
- W4361278829 cites W3181248424 @default.
- W4361278829 cites W4286220104 @default.
- W4361278829 cites W4311764048 @default.
- W4361278829 cites W79379181 @default.
- W4361278829 doi "https://doi.org/10.1021/acs.jpcc.2c08584" @default.
- W4361278829 hasPublicationYear "2023" @default.
- W4361278829 type Work @default.
- W4361278829 citedByCount "0" @default.
- W4361278829 crossrefType "journal-article" @default.
- W4361278829 hasAuthorship W4361278829A5002628335 @default.
- W4361278829 hasAuthorship W4361278829A5002700038 @default.
- W4361278829 hasAuthorship W4361278829A5017004837 @default.
- W4361278829 hasAuthorship W4361278829A5048921157 @default.
- W4361278829 hasAuthorship W4361278829A5079941708 @default.
- W4361278829 hasConcept C113740112 @default.
- W4361278829 hasConcept C114221277 @default.
- W4361278829 hasConcept C121332964 @default.
- W4361278829 hasConcept C159467904 @default.
- W4361278829 hasConcept C168900304 @default.
- W4361278829 hasConcept C171250308 @default.
- W4361278829 hasConcept C178790620 @default.
- W4361278829 hasConcept C185592680 @default.
- W4361278829 hasConcept C192562407 @default.
- W4361278829 hasConcept C2779227376 @default.
- W4361278829 hasConcept C29705727 @default.
- W4361278829 hasConcept C33574316 @default.
- W4361278829 hasConcept C540031477 @default.
- W4361278829 hasConcept C62520636 @default.
- W4361278829 hasConcept C8010536 @default.
- W4361278829 hasConcept C8058405 @default.
- W4361278829 hasConceptScore W4361278829C113740112 @default.
- W4361278829 hasConceptScore W4361278829C114221277 @default.
- W4361278829 hasConceptScore W4361278829C121332964 @default.
- W4361278829 hasConceptScore W4361278829C159467904 @default.
- W4361278829 hasConceptScore W4361278829C168900304 @default.
- W4361278829 hasConceptScore W4361278829C171250308 @default.
- W4361278829 hasConceptScore W4361278829C178790620 @default.
- W4361278829 hasConceptScore W4361278829C185592680 @default.