کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1497896 993124 2013 31 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Review on cerium intermetallic compounds: A bird's eye outlook through DFT
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Review on cerium intermetallic compounds: A bird's eye outlook through DFT
چکیده انگلیسی

Cerium based intermetallic compounds exhibit a wealth of physical properties originating from the electronic states of Ce, i.e. diamagnetic Ce4+ ([Xe] 4f0), paramagnetic Ce3+ ([Xe] 4f1). Switching between the electronic states can be induced either chemically such as by inserting hydrogen, by substitutions (size effects) or physically by applying external pressure. The review exposes different classes of Ce intermetallic compounds whose properties are interpreted and/or predicted thanks to quantum computations in the framework of the density functional theoretical (DFT). Focus is broadly made on the family of the equiatomic cerium intermetallic compounds, namely ternary CeTX where T is a transition metal and X a p-element where the hydrogenation effects take a considerable place in changing the electronic configuration of Ce. Other stoichiometries of cerium intermetallic compounds with their physical properties are discussed subsequently in the later part of the review. Rather than presenting an exhaustive enumeration of stoichiometries, illustrative case studies are selected for each class of materials to provide, after presenting the experimental context, insights into original outcome from methods targeted at selective physical and chemical properties.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Progress in Solid State Chemistry - Volume 41, Issue 3, September 2013, Pages 55–85
نویسندگان
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