Abstract
The properties of ceramic materials are strongly influenced by the presence of ultradilute impurities (dopants). Near-edge X-ray absorption fine structure (NEXAFS) measurements using third-generation synchotron sources can be used to identify ultradilute dopants, provided that a good theoretical tool is available to interpret the spectra. Here, we use NEXAFS analysis and first-principles calculations to study the local environments of Ga dopants at levels of 10 p.p.m in otherwise high-purity MgO. This analysis suggests that the extra charge associated with substitutional Ga on a Mg site is compensated by the formation of a Mg vacancy. This defect model is then confirmed by positron lifetime measurements and plane-wave pseudopotential calculations. This powerful combination of techniques should provide a general method of identifying the defect states of ultradilute dopants in ceramics.
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Acknowledgements
Experimental support by T. Uruga, H. Tanida and T. Homma of JASRI/SPring-8 (synchotron radiation facility, Japan), under proposal No. 2002A0342-NX-np and helpful discussion with F. Oba and M. Yoshiya of Kyoto University are gratefully acknowledged. This work was supported by the Grant-in-Aid for Scientific Research on Priority Areas (No.751) and the 21st century COE program, both from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and the international collaboration program from NEDO, Japan. W.Y.C. was supported by the US Department of Energy under grant number DE-FG02-84ER45170.
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Tanaka, I., Mizoguchi, T., Matsui, M. et al. Identification of ultradilute dopants in ceramics. Nature Mater 2, 541–545 (2003). https://doi.org/10.1038/nmat939
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DOI: https://doi.org/10.1038/nmat939
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