论文标题
一维材料中的红外活性声子及其光谱特征
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures
论文作者
论文摘要
尺寸为红外活性，极光声子的分散提供了清晰的指纹。对于这些声子，通过诞生有效电荷参数参数的局部偶极子驱动散装材料的分裂；这种分裂实际上是用二维材料分解的。在这里，我们将现有理论扩展到一维（1D）情况。将分析模型与在1D边界条件下的密度功能扰动理论的实现相结合，我们表明分散关系中的介电裂解在区域中心对数崩溃。当前的工作与这些红移，开辟了新型的IR和拉曼表征途径，介电特性和一维材料的半径与之联系起来。
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually breaks down in two-dimensional materials. Here, we extend the existing theory to the one-dimensional (1D) case. Combining an analytical model with the implementation of density-functional perturbation theory in 1D boundary conditions, we show that the dielectric splitting in the dispersion relations collapses logarithmically at the zone center. The dielectric properties and the radius of the 1D materials are linked by the present work to these red shifts, opening novel IR and Raman characterization avenues.
