2002
DOI: 10.1023/a:1020949627128
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Cited by 3 publications
(2 citation statements)
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“…To determine the valence state of cerium the Ce M 4,5 edge was acquired and the normalized integrated intensity ratios of M 5 and M 4 edges was utilized as discussed and implemented by others. [ 24,25 ] Density Functional Theory (DFT) : To better understand the origin of the valence changes at the CeO 2 /STO interface, we conducted spin-polarized DFT, [ 26,27 ] calculations using the PBE [ 28 ] exchange correlation functional as implemented in the Vienna ab-initio simulation package (VASP). [ 29,30 ] We have employed the rotationally invariant form of DFT+U.…”
Section: Methodsmentioning
confidence: 99%
“…To determine the valence state of cerium the Ce M 4,5 edge was acquired and the normalized integrated intensity ratios of M 5 and M 4 edges was utilized as discussed and implemented by others. [ 24,25 ] Density Functional Theory (DFT) : To better understand the origin of the valence changes at the CeO 2 /STO interface, we conducted spin-polarized DFT, [ 26,27 ] calculations using the PBE [ 28 ] exchange correlation functional as implemented in the Vienna ab-initio simulation package (VASP). [ 29,30 ] We have employed the rotationally invariant form of DFT+U.…”
Section: Methodsmentioning
confidence: 99%
“…Indeed, the presence of Ce (III) in the pristine LCeNT in the present work is unambiguously revealed by the EELS analysis (Figure 5a), though cerium doping into the A site of titanate was realized through the solid-state synthesis in air. The characteristics and intensity ratio of Ce M4, M5 edges in EELS have been used to determine the oxidation states of Ce [36][37][38].…”
Section: Mechanistic Understanding Of Ceo2 Exsolutionmentioning
confidence: 99%