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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Excitonic effects in the optical properties of alkaline earth chalcogenides from first-principles calculations
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Excitonic effects in the optical properties of alkaline earth chalcogenides from first-principles calculations

机译：通过第一性原理计算得出碱土硫属化物的光学性质中的激子效应

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This paper studies excitonic effects in the optical properties of alkaline earth chalcogenides (AECs) by solving the equation of motion of the two-particle Green function, the Bethe-Salpeter equation (BSE). On the basis of quasi-particle states obtained by the GW approximation, (BSE + GW), the solution of BSE improves agreement with experiments. In these compounds, the main excitonic structures were reproduced appropriately. In the optical absorption spectra of AECs, the main excitonic structures originate in the direct transitions at X and Gamma symmetry points, as confirmed by the experiments. In addition to real and imaginary parts of the dielectric functions, excitonic effects were studied in the electron energy loss functions of AECs. Moreover, the G(0)W(0) approximation was used in order to determine the energy band gaps of AECs. This showed that except for MgO and BaO, the other AECs under study have indirect band gaps from Gamma to X.
机译：本文通过求解两粒子格林函数的运动方程Bethe-Salpeter方程（BSE），研究了碱土硫属化物（AEC）光学性质中的激子效应。在通过GW近似（BSE + GW）获得的准粒子状态的基础上，BSE的解与实验提高了一致性。在这些化合物中，主要的激子结构被适当地复制。实验证实，在AEC的光吸收光谱中，主要的激子结构起源于X和Gamma对称点的直接跃迁。除了介电函数的实部和虚部，还在AEC的电子能量损失函数中研究了激子效应。此外，使用G（0）W（0）近似值来确定AEC的能带隙。这表明除MgO和BaO之外，其他正在研究的AEC具有从Gamma到X的间接带隙。

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