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Simultaneous Fitting with Constraints for EXAFS Study of Anharmonic Vibrational System

D.Y. Yang, HyunMin Park, Ikuo Nakai

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Abstract

The anharmonic vibration of ions in solids has been measured frequently by the EXAFS technique in recent years. However, the analysis of the anharmonicity in EXAFS is still complicated. In this article, we show a new method of simultaneous fitting with constraints (SFC) which is simple and useful for the analysis of anharmonicity. As an example, copper EXAFS spectra measured at 300 K, 500 K and 700 K were analyzed by this method. Also, we propose a useful EXAFS expression for anharmonic systems. We found the physical meaning of the parameters s and δ used in the EXAFS expression for anharmonic systems.

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What this paper is about

The anharmonic vibration of ions in solids has been measured frequently by the EXAFS technique in recent years. However, the analysis of the anharmonicity in EXAFS is still complicated. In this article, we show a new method of simultaneous fitting with constraints (SFC) which is simple and useful for the analysis of anharmonicity. As an example, copper EXAFS spectra measured at 300 K, 500 K and 700 K were analyzed by this method. Also, we propose a useful EXAFS expression for anharmonic systems. We found the physical meaning of the parameters s and δ used in the EXAFS expression for anharmonic systems.

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Available abstract

The anharmonic vibration of ions in solids has been measured frequently by the EXAFS technique in recent years. However, the analysis of the anharmonicity in EXAFS is still complicated. In this article, we show a new method of simultaneous fitting with constraints (SFC) which is simple and useful for the analysis of anharmonicity. As an example, copper EXAFS spectra measured at 300 K, 500 K and 700 K were analyzed by this method. Also, we propose a useful EXAFS expression for anharmonic systems. We found the physical meaning of the parameters s and δ used in the EXAFS expression for anharmonic systems.

Key concepts: Anharmonicity, Extended X-ray absorption fine structure, Physics, Statistical physics, Quantum mechanics, Absorption spectroscopy

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