Abstract

The crystal structure and phonon spectrum of a Eu₂Sn₂O₇ crystal is studied within the MO–LCAO approach using the hybrid DFT functional, which takes into account the contribution from nonlocal exchange to the Hartree–Fock formalism. Frequencies, types, and intensities of fundamental vibrations, which are active in IR and Raman scattering spectra, are determined. Elastic constants are calculated. The calculations are performed using the CRYSTAL17 program, designed to simulate periodic structures within the MO–LCAO approach.

中文翻译：

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Eu 2 Sn 2 O 7的声子谱：从头算

摘要

使用混合DFT函数，在MO–LCAO方法中研究了Eu ₂ Sn ₂ O ₇晶体的晶体结构和声子光谱，其中考虑了非本地交换对Hartree–Fock形式主义的贡献。确定在IR和拉曼散射光谱中有效的基本振动的频率，类型和强度。计算弹性常数。计算使用CRYSTAL17程序执行，该程序旨在模拟MO–LCAO方法中的周期性结构。