کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7919830 | 1511484 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Bethe-Salpeter Equation calculations of nitrogen-vacancy defects in diamond
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Doped diamonds are of significant fundamental, technological, and commercial interest. For example, boron doping leads to a blue coloration at low concentration and superconductivity at high concentration. Similarly nitrogen doping can cause a variety of colors in diamond. Nitrogen-vacancy defects are also promising as quantum-computing qubits. Theoretical Bethe-Salpeter Equation (BSE) simulations of boron-doped diamonds have been found to give optical absorption spectra in good agreement with their observed blue coloration. In contrast, nitrogen defects are more complex, due in part to a plethora of possible N-defect conformations. Here we present a theoretical study of several neutral, isolated, N-defect conformations that combines ab initio DFT calculations for relaxed 64-atom unit cells together with first principles GW/BSE calculations of their optical spectra. Spectral results are compared with available experimental data, and the effects of absorption are simulated for realistic rendered diamonds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 122, November 2018, Pages 87-93
Journal: Journal of Physics and Chemistry of Solids - Volume 122, November 2018, Pages 87-93
نویسندگان
Siripunt Vimolchalao, Winnie H. Liang, Fernando D. Vila, Joshua J. Kas, François Farges, John J. Rehr,