کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7957029 | 1513859 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Direct band gap tunability of the LiYF4 crystal through high-pressure applications
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The pressure dependence of the electronic band structure and corresponding optical properties for a perfect LiYF4 crystal are investigated through density functional theory. For the optical properties, self-energy corrections are included using the Green's function-based GW approximation. At zero pressure, LiYF4 is found to have a direct band gap of 11.1â¯eV originating from a transition between the fluorine 2p valence band maximum and the yttrium 5d conduction band minimum. The band gap increases uniformly upon volume compression without any direct-to-indirect band gap transition while flattening out at pressures >15 GPa. Band gap tuning through uniaxial compression is more efficient when pressure is applied along the crystallographic c-axis. Our results demonstrate that the ionic LiYF4 crystal is a potential vacuum ultraviolet (VUV) laser host material with band gap energy and absorption edge that can effectively be controlled through high pressure application.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 153, October 2018, Pages 431-437
Journal: Computational Materials Science - Volume 153, October 2018, Pages 431-437
نویسندگان
Mui Viet Luong, Melvin John F. Empizo, Jacque Lynn F. Gabayno, Yuki Minami, Kohei Yamanoi, Toshihiko Shimizu, Nobuhiko Sarukura, Minh Hong Pham, Hung Dai Nguyen, Krista G. Steenbergen, Peter Schwerdtfeger, Marilou Cadatal-Raduban,