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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Calculation and analysis of vibrational spectra of PbCl_2-Sb _2O_3-TeO_2 glass from first principles
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Calculation and analysis of vibrational spectra of PbCl_2-Sb _2O_3-TeO_2 glass from first principles

机译：基于第一性原理的PbCl_2-Sb_2O_3-TeO_2玻璃振动光谱的计算与分析

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摘要

Ternary PbCl_2-Sb_2O_3-TeO_2 system provides promising materials for photonic applications. Glasses in this system are thermally stable, their refraction index is about 2.2 and they are transparent from 400 nm up to 6 μm. The ab initio molecular dynamics (MD) simulations of xPbCl_2-10SbO_(3/2)-(90-x)TeO_2 glasses (x = 10, 20, 30, 40, and 50) were carried out using density functionals, the plane-wave basis set expansion, and the projector-augment waves (PAW). The resulting glassy structures were analyzed with the help of partial radial distribution functions (RDF) and partial coordination numbers. Good agreement with the available experimental data was confirmed. The axial and equatorial oxygen atoms of TeO_4 trigonal bi-pyramids were distinguished. Vibrational frequencies and their corresponding eigen-modes were found by diagonalization of the dynamical matrix. The simulated vibrational spectra were decomposed to determine the contributions from individual atomic species and some more complex structural features and compared with experimental Raman spectra. The spectral decomposition was carried out by projecting vibrational displacement vectors onto various normal modes of typical symmetric structural units. The method proved to be able to successfully interpret the experimental Raman spectra.
机译：三元PbCl_2-Sb_2O_3-TeO_2体系为光子应用提供了有希望的材料。该系统中的玻璃是热稳定的，其折射率约为2.2，并且在400 nm至6μm的范围内都是透明的。使用密度泛函进行xPbCl_2-10SbO_（3/2）-（90-x）TeO_2玻璃（x = 10、20、30、40和50）的从​​头算分子动力学（MD）模拟。波形基集扩展，以及投影仪增幅（PAW）。借助部分径向分布函数（RDF）和部分配位数对生成的玻璃状结构进行了分析。证实与可用的实验数据吻合良好。区分了TeO_4三角双锥体的轴向和赤道氧原子。通过动力学矩阵的对角化发现振动频率及其相应的本征模。分解模拟的振动光谱，以确定单个原子种类和一些更复杂的结构特征的贡献，并与实验拉曼光谱进行比较。通过将振动位移矢量投影到典型对称结构单元的各种法线模式上，可以进行频谱分解。该方法被证明能够成功解释实验拉曼光谱。

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