کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1616772 1005669 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure and linear optical property of BaSi2N2O2 crystal
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Electronic structure and linear optical property of BaSi2N2O2 crystal
چکیده انگلیسی

The electronic structure and linear optical property of BaSi2N2O2 (BSNO) have been calculated by density functional method with the local density approximation. A direct band gap of 5.17 eV at G is obtained for BSNO. The calculated total and partial densities of states indicate that the top valence band is mainly constructed from the N 2p and O 2p states, the low conduction band mostly originates from Ba 4d and Si 3p states. The calculated linear optical property of BSNO is in good agreement with the experimental measurement.


► A direct band gap of 5.17 eV at G is obtained for BSNO.
► The valence band is constructed from N 2p and O 2p states and the conduction band from Ba 4d and Si 3p states.
► The covalence of N–O bond is much strong in BSNO.
► The absorption edge of BSNO is located at about 240 nm.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 509, Issue 42, 20 October 2011, Pages 10203–10206
نویسندگان
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