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首页> 外文期刊>Physical review >First-principles Calculation Of Ground And Excited-state Absorption Spectra Of Ruby And Alexandrite Considering Lattice Relaxation
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First-principles Calculation Of Ground And Excited-state Absorption Spectra Of Ruby And Alexandrite Considering Lattice Relaxation

机译：考虑晶格弛豫的红宝石和亚历山大石基态和激发态吸收光谱的第一性原理计算

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摘要

We performed first-principles calculations of multiplet structures and the corresponding ground-state absorption and excited-state absorption spectra for ruby (Cr~(3+): α-Al_2O_3) and alexandrite (Cr~(3+): BeAl_2O_4) which included lattice relaxation. The lattice relaxation was estimated using the first-principles total energy and molecular-dynamics method of the castep code. The multiplet structure and absorption spectra were calculated using the configuration-interaction method based on density-functional calculations. For both ruby and alexandrite, the theoretical absorption spectra, which were already in reasonable agreement with experimental spectra, were further improved by consideration of lattice relaxation. In the case of ruby, the peak positions and peak intensities were improved through the use of models with relaxations of 11 or more atoms. For alexandrite, the polarization dependence of the U band was significantly improved, even by a model with a relaxation of only seven atoms.
机译：我们对红宝石（Cr〜（3+）：α-Al_2O_3）和变石（Cr〜（3+）：BeAl_2O_4）的多重结构以及相应的基态吸收光谱和激发态吸收光谱进行了第一性原理计算晶格弛豫。晶格弛豫是使用castep码的第一原理总能量和分子动力学方法估算的。多重结构和吸收光谱是基于密度泛函计算使用构型相互作用法计算的。对于红宝石和变石，通过考虑晶格弛豫可以进一步改善理论吸收光谱，该光谱已经与实验光谱合理地吻合。在红宝石的情况下，通过使用具有11个或更多原子弛豫的模型可以改善峰的位置和峰强度。对于亚历山大变石，即使通过仅具有七个原子弛豫的模型，U波段的偏振依赖性也得到了显着改善。

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