论文标题
来自拉曼光谱法和第一原理电子结构的晶格振动模式
Lattice vibrational modes in changchengite from Raman spectroscopy and first principles electronic structure
论文作者
论文摘要
我们测量了Changchengite（IRBIS）的室温声子拉曼光谱，并将实验声子波数与通过\ emph {ab intib}密度功能理论计算在存在和不存在的旋转器辅助量效应的情况下通过\ emph {ab intio}密度功能理论计算进行了比较。通过实验观察到两个不同的激发光子能量所有对称性预测的拉曼模式。发现IRBIS的电子特性与最近研究的等值化合物IRBISE相似，显示了大型的Dresselhaus旋转轨道价带分裂。仅当将晶格参数限制为实验值时，才能发现实验性和理论预测的拉曼声子波数之间的良好一致性。旋转轨道耦合的包含不会显着影响声子波数。
We measured room-temperature phonon Raman spectra of changchengite (IrBiS) and compared the experimental phonon wavenumbers to the theoretical ones obtained by means of the \emph{ab initio} density-functional-theory calculations in the presence and absence of the spin-orbit coupling effects. Combining two different excitation photon energies all the symmetry predicted Raman modes are experimentally observed. The electronic properties of IrBiS are found to be similar to the recently studied isostructural compound IrBiSe showing a large Dresselhaus spin-orbit valence band splitting. A good agreement between the experimental and theoretically predicted Raman phonon wavenumbers is found only when the lattice parameter is constrained to the experimental value. The inclusion of the spin orbit coupling does not significantly affect the phonon wavenumbers.
