论文标题
磁矩在yba $ {} _ {2} $ cu $ {} _ {3} $ o $ $ {} _ {6} $的关键作用上
Critical role of magnetic moments on lattice dynamics in YBa${}_{2}$Cu${}_{3}$O${}_{6}$
论文作者
论文摘要
晶格动力学在非常规高温超导性中的作用仍在激烈争论。由于缺乏对组合电子，磁性和晶格的自由度的精确的第一原理描述，因此对这个问题的理论见解一直阻碍。利用最近构建的R $^2 $扫描密度功能，可以稳定原始氧化物的抗磁磁性（AFM）状态YBA $ _2 $ _2 $ CU $ _3 $ o $ $ _6 $，我们忠实地重现了关键声子模式的实验性分散体。我们进一步发现，在许多高能Cu-O键伸展光学分支中明显的磁弹性耦合，在该分支中，AFM的结果在软非磁子带上改善。
The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the combined electronic, magnetic, and lattice degrees of freedom. Utilizing the recently constructed r$^2$SCAN density functional that stabilizes the antiferromagnetic (AFM) state of the pristine oxide YBa$_2$Cu$_3$O$_6$, we faithfully reproduce the experimental dispersion of key phonon modes. We further find significant magnetoelastic coupling in numerous high energy Cu-O bond stretching optical branches, where the AFM results improve over the soft non-magnetic phonon bands.
