硼化铑晶格动力学性质的第一性原理计算

Lattice Dynamical Properties of RhB from First Principles

本文基于密度泛函理论,采用全势能线性叠加平面波方法对六方相硼化铑晶体的晶格动力学性质进行了第一性原理计算,预测了六方相硼化铑的声子谱和对应的声子分波态密度以及简约布里渊区高对称方向所对应的声子频率值,并对声子频率值进行了红外—拉曼指认.计算结果与可利用的理论计算值以及实验值符合的很好.

The lattice dynamical properties of hexagonal RhB have been investigated within the framework of the density functional theory using first-principles calculations. Phonon dispersions and phonon partial density of states are obtained,respectively. In addition,the phonon frequencies at the centre（ Γ point） of the first Brillouin zone are predicted and Raman-active and infrared-active modes are also assigned. The calculated results are in good agreement with the available theoretical calculations and the experimental results.