کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1883800 1043313 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles calculations of the L2,3-edge XANES spectra for V2O3
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم تشعشع
پیش نمایش صفحه اول مقاله
First principles calculations of the L2,3-edge XANES spectra for V2O3
چکیده انگلیسی

Vanadium L2,3-edge XANES spectra have been calculated for V2O3 crystal. A fully relativistic first-principles many electron method based on the numerical solution of the Dirac equation was used. The key-points of the method are: (i) use of the molecular orbitals (MO); (ii) absence of any fitting parameters; (iii) possibility to apply to any ion in any symmetry; (iv) possibility of numerical analysis of the many-electron states in terms of the MO-based Slater determinants. The calculated spectra are in good agreement with experimental ones available in the literature, including the absolute values of the transition energy and the shape of the absorption bands. Experimental trends in the polarized XANES spectra of V2O3 are reproduced.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Radiation Physics and Chemistry - Volume 75, Issue 11, November 2006, Pages 1564–1570
نویسندگان
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