کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1560955 1513923 2014 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO2
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO2
چکیده انگلیسی
We present a high-throughput computational method for exploring the optoelectronic properties of delafossite oxide materials of the form AB1-x1Bx2O2. The delafossite family of materials contains thousands of members when B-site alloying is considered. Using computational methods is an efficient way to predict delafossite properties and evaluate candidate materials for synthesis and further study. We apply this method to a prototypical delafossite, CuGa1−xFexO2, and explore the structural trends and electronic properties of this material. We describe in detail the steps that we take to generate and analyze hundreds of high-throughput calculations of very large supercells (432 atoms) and describe metrics that we devised to study these supercells. We present structural trends in the CuGa1−xFexO2 material as concentration of Fe increased from 0.00 < x < 0.05.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 86, 15 April 2014, Pages 155-164
نویسندگان
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