کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1816410 1025684 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and electronic properties of CaS Crystal: A density functional theory investigation
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structural and electronic properties of CaS Crystal: A density functional theory investigation
چکیده انگلیسی

We have systematically studied the structural and electronic properties of CaS crystal by means of first-principle calculations. Our results show that this material has indirect-band-gap in the B2 structure and direct band gap in the B1, B3 and B4 structures for CaS. When the pressure is below 36.5 GPa, the B1 structure is the most stable. Above 36.5 GPa this compound will undergo a structural phase transition from the relatively open NaCl structure into the more dense CsCl atomic arrangement.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 391, Issue 1, 15 March 2007, Pages 193–198
نویسندگان
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