%0 Journal Article
%T 第一性原理研究钼酸铅中氧填隙光谱<br>First Principles Study of Interstitial Oxygen Spectra in Lead Molybdate Crystals
%A 杨子江
%J Applied Physics
%P 146-155
%@ 2160-7575
%D 2023
%I Hans Publishing
%R 10.12677/APP.2023.134017
%X 由氧填隙引起的光致变色效应出现在淡黄色的钼酸铅晶体中，这严重影响了晶体在光学仪器中的应用。因此，了解钼酸铅晶体中由内在缺陷引起的特性是非常重要的。在这项工作中，通过考虑有限尺寸(FNV)校正，获得了缺陷形成能量。在考虑电子–声子耦合的情况下，计算得到了氧填隙的光谱。计算结果表明，钼酸铅中氧填隙的光谱峰值分别为1.73 eV和2.15 eV，与实验值2.14 eV (580 nm)非常吻合。对应于 O<sub>I</sub><sup>′ </sup>和 <span>O</span><sub>I</sub><sup>″</sup>的发射峰的位置为1.23 eV和1.97 eV与实验结果比较接近。吸收带580纳米与我们计算得到的氧填隙的吸收带相吻合，所以我们预测580纳米的吸收带来自氧填隙缺陷。<br />
A photochromic effect caused by interstitial oxygen presents in the yellowish lead molybdate crystals, which seriously affects the application of the crystals in optical instruments. So it is essential to understand the properties caused by intrinsic defects in lead molybdate crystals. In this work, the defect formation energy has been obtained by taking the finite-size (FNV) correction into consideration. The optical spectra also have been gotten under the consideration of electron-phonon coupling. The calculated results indicate that the spectra of the interstitial oxygen in lead molybdate peaks are of 1.73 eV and 2.15 eV, respectively, which are in very good agreement with the experimental value of 2.14 eV (580 nm). The positions of the emission peak corresponding to the <span>O</span><sub>I</sub><sup>′</sup> and <span>O</span><sub>I</sub><sup>″</sup> defects are 1.23 eV and 1.97 eV, which are consistent with the experimental results (1.8 eV and 2.1 eV). The absorption band 580 nm coincides with the absorption band obtained from our calculation of the interstitial oxygen, so we predict that the 580 nm absorption band comes from the interstitial oxygen.
%K DFT计算，氧填隙，FNV修正，光学性质<br>Density Functional Theory Calculation
%K Interstitial Oxygen
%K Finite-Size Correction
%K Optical Spectra
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=64648