کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1448829 988684 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures
چکیده انگلیسی

The study of the bulk and surface properties of cubic (fluorite structure) HfO2 and UO2 was performed using the hybrid Hartree–Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core–valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott–Hubbard dielectric UO2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 57, Issue 2, January 2009, Pages 600–606
نویسندگان
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