کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8001092 1516278 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure of cage-like compound UB12 - Theory and XPS experiment
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Electronic structure of cage-like compound UB12 - Theory and XPS experiment
چکیده انگلیسی
The electronic structure of cubic UB12 has been investigated by X-ray photoelectron spectroscopy (XPS) and first principles calculations employing the fully relativistic full-potential local-orbital (FPLO-9) method. The calculated densities of states (DOS) revealed unique fairly sharp five-peaks of the U 5f states with the lowest energy peak crossing the Fermi level. The calculated and experimental valence band XPS spectra are in very good accord, indicating a substantial delocalization of the U 5f electrons. On the other hand, our experimental U 4f core-level XPS spectrum exhibits both the 1-eV and 7-eV satellites, pointing to some localization effects of the U 5f electrons, which may exhibit a mixed-valence behavior. Our Fermi surfaces of UB12 calculated for ambient and such high pressure as 55 GPa show only negligible differences, which can explain the earlier reported stability of the cubic crystal structure of the studied system under high pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 615, 5 December 2014, Pages 446-450
نویسندگان
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