Many-Electron Multiplet Theory Applied to O-Atom Vacancies in High-$\kappa$ Dielectrics
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概要
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Two-electron multiplet theory has been used to develop a high-spin effective d$^{2}$ model for O-vacancy spin-allowed and spin-forbidden dipole transitions, and for negative ion state traps. The transition and negative ion states have been detected by X-ray absorption spectroscopy in the O K pre-edge regime of transition metal (TM) elemental oxides and complex oxides. Occupied ground and excited states of the model satisfy Hund's rules by (i) including only high-spin state arrangements and (ii) using many electron state term symbols consistent with Russell--Saunders coupling. Qualitative and quantitative agreement between theory and experiment is demonstrated by using Tanabe--Sugano energy level diagrams for (i) identifying the symmetries and spin states, and (ii) determining the relative energies of intra-d-state transitions that are allowed in the presence of an intermediate strength ligand field. This includes removal of the spin degeneracy for the allowed transitions by a cooperative Jahn--Teller effect. The effective d2 model is applied to nanocrystalline thin films of ZrO2, HfO2, TiO2, and Lu2O3 and to illustrate the agreement between the new d2 model and the X-ray absorption spectroscopy data. The new model has also been applied with the same degree of success to complex TM oxides and SiO2.
- 2011-04-25
著者
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Lucovsky Gerald
Department Of Physics Materials Science And Engineering And Electrical And Computer Engineering Nort
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Bastos Karen
Department of Physics, North Carolina State University, 2401 Stinson Drive, Raleigh, NC 27695-8202, U.S.A.
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Miotti Leonardo
Department of Physics, North Carolina State University, 2401 Stinson Drive, Raleigh, NC 27695-8202, U.S.A.
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