arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2203.04796cond-mat.mtrl-sci
收藏

含时密度泛函理论计算反铁磁bcc-Cr和Cr $_2$ O $_3$中的磁振子

Magnons in antiferromagnetic bcc-Cr and Cr$_2$O$_3$ from time-dependent density functional theory

Thorbjørn Skovhus, Thomas Olsen

摘要:

我们应用含时密度泛函理论计算了bcc-Cr和Cr $_2$ O $_3$的横向磁化率,它们分别构成了具有巡回和局域磁矩的反铁磁体的典型例子。交换相关核被重新缩放,以执行戈德斯通条件和磁振子色散关系的基础上提取的对称性分析依赖于广义Onsager关系。这样做,我们的计算产生的特征线性磁振子色散的反铁磁体在长波长的限制。在Cr $_2$ O $_3$的情况下,我们发现,绝热局域密度近似产生一个很好的定性与测量的色散协议,但高估的磁振子速度和带宽的一个因素。包括哈伯德修正提高了磁振子的速度,但在与实验磁振子色散的整体定性协议的代价。对于体心立方铬,我们发现一个尖锐的声学磁振子模式在低能量与以前报道的值一致的速度。在较高的能量下,声磁振子模式变得受到强烈的朗道阻尼,一旦进入Stoner连续谱就迅速消失。除了声磁振子模式,我们还观察到一个额外的集体模式沿$Γ\rightarrow\mathrm{R}$方向的能量为$\sim$ 1 eV,这是位于内部的斯通纳连续,但似乎逃避朗道阻尼的效果。

英文摘要:

We apply time-dependent density functional theory to calculate the transverse magnetic susceptibility of bcc-Cr and Cr$_2$O$_3$, which constitute prototypical examples of antiferromagnets with itinerant and localized magnetic moments respectively. The exchange-correlation kernel is rescaled in order to enforce the Goldstone condition and the magnon dispersion relations are extracted based on a symmetry analysis relying on the generalized Onsager relation. Doing so, our calculations yield the characteristic linear magnon dispersion of antiferromagnets in the long wavelength limit. In the case of Cr$_2$O$_3$, we find that the adiabatic local density approximation yields a good qualitative agreement with the measured dispersion, but overestimates the magnon velocity and bandwidth by a factor of two. Including a Hubbard correction improves the magnon velocity, but at the expense of the overall qualitative agreement with the experimental magnon dispersion. For bcc-Cr we find a sharp acoustic magnon mode at low energies with a velocity in agreement with previously reported values. At higher energies, the acoustic magnon mode becomes subject to strong Landau damping and rapidly vanishes once it enters the Stoner continuum. In addition to the acoustic magnon mode, we also observe an additional collective mode along the $Γ\rightarrow\mathrm{R}$ direction with an energy of $\sim$ 1 eV, which is located inside the Stoner continuum, but appears to elude the effect of Landau damping.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑