Abstract

We investigate the lattice dynamics of frame-cluster dodecaborides ZrB₁₂ and LuB₁₂ in the framework of the electron density functional theory. Our ab initio calculations are performed using the Quantum Espresso package, with PAW-type pseudopotentials. We compute the phonon properties, such as phonon dispersions and atom-projected densities of states. A comparison is made with a few available ab initio calculations. The results obtained are consistent with inelastic neutron scattering measurements, as well as with experimental Raman spectra. We provide a quantitative confirmation of the experimentally known mixing of the eigenvectors of boron and metal vibrations.

中文翻译：

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从头算研究十二硼酸酯ZrB 12和LuB 12的晶格动力学

摘要

在电子密度泛函理论的框架下，我们研究了骨架簇十二癸酸酯ZrB ₁₂和LuB ₁₂的晶格动力学。我们的从头算是使用Quantum Espresso程序包和PAW型伪势进行的。我们计算声子特性，例如声子色散和原子投影的状态密度。比较了一些可用的从头算。获得的结果与非弹性中子散射测量以及实验拉曼光谱一致。我们提供了硼和金属振动本征向量的实验已知混合的定量确认。