碱金属卤化物中F心的Mollwo-Ivey关系的从头算研究
Ab-initio perspective on the Mollwo-Ivey relation for F-centers in alkali halides
摘要：
我们重新审视了著名的Mollwo-Ivey关系，该关系描述了F型色心的吸收能对碱金属卤化物晶体的晶格常数$a$的“普遍”依赖性，$E_{\mbox{abs}}\propto a^{-n}.$我们进行了最先进的从头算量子化学和后DFT计算的F中心吸收光谱。通过“调谐”独立的晶格常数和原子种类，我们表明，晶格常数的缩放单独（保持元素固定）将产生$n=2$在协议的“粒子在盒子”模型。保持晶格常数不变，改变原子种类，使我们能够量化的离子尺寸的影响，这是负责的指数$n \approx 1.8$。
英文摘要：
We revisit the well-known Mollwo-Ivey relation that describes the "universal" dependence of the absorption energies of F-type color centers on the lattice constant $a$ of the alkali-halide crystals, $E_{\mbox{abs}}\propto a^{-n}.$ We perform both state-of-the-art ab-initio Quantum Chemistry and post-DFT calculations of F-center absorption spectra. By "tuning" independently the lattice constant and the atomic species we show that the scaling of the lattice constant alone (keeping the elements fixed) would yield $n=2$ in agreement with the "particle-in-the-box" model. Keeping the lattice constant fixed and changing the atomic species enables us to quantify the ion-size effects which are shown to be responsible for the exponent $n \approx 1.8$.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
