铁电(NH4)2BeF4晶体能带结构和物理性质的第一性原理计算

2021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT) Pub Date : 2021-05-19 DOI:10.1109/ELIT53502.2021.9501145

M. Rudysh, B. Horon, P. Shchepanskyi, V. Stadnyk, R. Brezvin

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引用次数: 1

摘要

本文首次在密度泛函理论(DFT)框架下对铁电相氟酰基酸铵晶体(NH4)2BeF4(AFB)(空间群$\boldsymbol{Pcn2}_{1})$)进行从头计算。得到了电子能级和能带的位置信息。结果表明，铁电AFB具有直接能隙，带隙值为$\boldsymbol{E}_{g}=6.79\mathbf{eV}$。计算并分析了频率相关的介电函数$\varepsilon(\omega)$。

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First Principles Calculation of Band Structure and Physical Properties of Ferroelectric (NH4)2BeF4 Crystal

Ab initio calculations of the ferroelectric phase ammonium fluoroberyllate crystal (NH4)2BeF4(AFB) (space group $\boldsymbol{Pcn2}_{1})$ in the framework of density functional theory (DFT) were conducted for the first time. Information about position of electronic levels and energy bands was obtained. It was revealed, that ferroelectric AFB has direct energy gap with a bandgap value $\boldsymbol{E}_{g}=6.79\mathbf{eV}$. Frequency-dependent dielectric functions $\varepsilon(\omega)$ were calculated and analyzed.

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2021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT)

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