کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562217 999582 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio calculations of the hydroxyl impurities in BaF2
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Ab initio calculations of the hydroxyl impurities in BaF2
چکیده انگلیسی

OH− impurities in BaF2 crystal have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Three different configurations of OH− impurities were investigated and the (1 1 1)-oriented OH− configuration is the most stable one. Our calculations show that OH− as an atomic group has a steady geometrical structure instead of electronic properties in different materials. The studies on band structures and density of states (DOS) of the OH−-impurity systems indicate that there are two defect levels induced by OH− impurities. The two superposed occupied OH−-bands located 1.95 eV above the valance bands (VB) at Γ point mainly consist of the O p orbitals, and the H s orbitals do the major contribution to the empty defect level located 0.78 eV below the conduction bands (CB). The optical absorption due to the doped OH− is centered around 8.61 eV.

Electron density contours in BaF2 with OH− from the (1 1 0) side view, being from 0 to 0.4e bohr−3 with a linear increment of 0.01e bohr−3.Figure optionsDownload as PowerPoint slideHighlights
► For first time, the hydroxyl impurities in BaF2 are investigatedwith DFT method.
► We investigate the electronic structures of the hydroxyl impurity systems in BaF2.
► The band structure and DOS during the hydroxyl impurity are studied.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 50, Issue 11, October–November 2011, Pages 3101–3104
نویسندگان
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