On the valence states of cerium in CeO2
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Cited by (32)
Influence of heavy Hf doping in CeO<inf>2</inf>: Prediction on various physical properties
2022, Results in PhysicsCitation Excerpt :In CeO2, the valence state of Ce exists between CeIII and CeIV generating oxygen vacancies, which allows it acting as regenerative catalyst [17]. The valency of Ce in CeO2 is either tetravalent [18–20] or intermediate valent [21,22]. The self-interaction corrected local spin density total energy calculations on CeO2 strongly suggest a tetravalent ground state [23].
Ceria and ceria-based nanostructured materials for photoenergy applications
2017, Nano EnergyCitation Excerpt :However, the origin of this reduced band gap from 6.0 to 3.2 eV is still controversial now. One of the explanations is that the transition happened between the states of fully occupied O 2p (conduction band, CB) and empty Ce 4f0 states (valence band, VB) [26]. The others considered there are mixture of Ce 4f0 and Ce 4f1O 2p-hole states in the band gap [27].
Chapter 241 The Dual, Localized or Band-Like, Character of the 4f-States
2009, Handbook on the Physics and Chemistry of Rare EarthsCitation Excerpt :Under suitable conditions, all the lanthanide elements form as sesquioxides (Eyring, 1978), and there is general agreement, that in the corresponding ground states, the lanthanide atoms are in the trivalent R3+ configuration (Tanaka et al., 1995; Moewes et al., 1999). The debate is, however, still ongoing as to the tetravalent (Kern et al., 1984; Wuilloud et al., 1984; Hanyu et al., 1985; Karnatak et al., 1987; Marabelli and Wachter, 1987; Boothroyd et al., 2001) or intermediate‐valent (Bianconi et al., 1988; Ogasawara et al., 1991; Butorin et al., 1997) configuration of the R‐ions in CeO2, PrO2, and TbO2. In the SIC‐LSD approach, by studying the divalent, trivalent, and tetravalent configurations of the lanthanide ions in the respective oxides, we determined the valencies from first‐principles and established the corresponding ground state electronic structure.
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
2007, Surface Science ReportsCitation Excerpt :The nature of the electronic ground state was controversial. One scenario featured a formally fully occupied O 2p band and empty 4f states (Ce 4f0) in the band gap [250,253–257], and the other involved a mixture of Ce 4f0 and Ce 4f1 O2p-hole states [258–260]. The intermediate valence of the latter was deduced mostly from core-level XPS [258,259,261].
Theory of core-level spectroscopy in f and d electron systems
1999, Journal of Electron Spectroscopy and Related PhenomenaInterplay between intra-atomic multiplet coupling and interatomic hybridization in core-level spectroscopy
1997, Journal of Electron Spectroscopy and Related Phenomena