论文标题
来自密度功能理论的几个铜塔高温超导体中的声子的目录
Catalogue of phonon modes in several cuprate high-temperature superconductors from density functional theory
论文作者
论文摘要
丘比特人是有望在开发高温超导体中研究的候选人。对材料的声子模式的彻底理解可以进一步研究其新兴特性，但是，没有完全参考声子模式。在这里，使用密度函数理论，我们评估了$ \ text {la} _2 \ text {cuo} _4 $，$ \ text {bi} _2 _2 \ text {sr} _2 _2 _2 _2 _2 \ text {cuo} _6 _6 $，和$ \ text {bi} _2 \ text {sr} _2 \ text {cacu} _2 \ text {o} _8 $在其四方结构中。所有材料的声子模式与空间组对称性和显示不稳定性的预期相一致，与已知的低温结构相变相对应。
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of the phonon modes exists. Here, using density functional theory, we evaluate the phonon frequencies and atomic displacements for $\text{La}_2\text{CuO}_4$, $\text{Bi}_2\text{Sr}_2\text{CuO}_6$, and $\text{Bi}_2\text{Sr}_2\text{CaCu}_2\text{O}_8$ in their tetragonal structures. The phonon modes for all materials agree with those expected from space group symmetry and display instabilities corresponding to known low-temperature structural phase transitions.
