کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1506722 993805 2008 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Band structure features of nonlinear optical yttrium aluminium borate crystal
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Band structure features of nonlinear optical yttrium aluminium borate crystal
چکیده انگلیسی

The band structure and density of states are calculated for yttrium aluminium borate YAl3(BO3)4 (YAB) single crystal, which is a nonlinear optical crystal, using the full-potential linear augmented plane wave method. Our calculations show that this crystal possesses a direct energy gap (Γ) of 5.1 eV in reasonable agreement with experimental value of 5.70 eV. The small discrepancy between the experimental and the calculated values of the energy gap is typical for the local density approximation. Our calculations show coexistence of strong and weak hybridizations between the states. The calculated density of states was compared reasonably well with our experimental density of states measured by X-ray photoelectron spectroscopy with respect to peak positions but not with respect to peak heights. This could be attributed to the presence of defect states.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 10, Issue 10, October 2008, Pages 1445–1448
نویسندگان
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