论文标题
第一原理中$α$ -rucl $ _3 $中单轴应变的磁弹性耦合和影响
Magnetoelastic coupling and effects of uniaxial strain in $α$-RuCl$_3$ from first principles
论文作者
论文摘要
我们在$α$ -rucl $ _3 $中的磁弹性耦合上介绍了第一原理结果，并发现了磁耦合常数对应变效应的惊人依赖性。发现不同的磁相互作用对晶格的变化非常不平等，而基塔夫相互作用最敏感。我们的磁弹性模型的确切对角化结果再现了对结构grüneisen参数的最新测量结果，并解释了$α$ -rucl $ _3 $的负磁脑的起源，并解散了与不同的各向异性相互作用和G因素相关的贡献。垂直于蜂窝平面的单轴菌株预计将重新组织相对耦合强度，强烈增强Kitaev相互作用，同时削弱在压缩下的其他各向异性交换。因此，单轴应变可能构成一条富有成果的途径，以实验调整$α$ -rucl $ _3 $接近Kitaev限制。
We present first-principles results on the magnetoelastic coupling in $α$-RuCl$_3$ and uncover a striking dependence of the magnetic coupling constants on strain effects. Different magnetic interactions are found to respond very unequally to variations in the lattice, with the Kitaev interaction being the most sensitive. Exact diagonalization results on our magnetoelastic model reproduce recent measurements of the structural Grüneisen parameter and explain the origin of the negative magnetostriction of $α$-RuCl$_3$, disentangling contributions related to different anisotropic interactions and g factors. Uniaxial strain perpendicular to the honeycomb planes is predicted to reorganize the relative coupling strengths, strongly enhancing the Kitaev interaction while simultaneously weakening the other anisotropic exchanges under compression. Uniaxial strain may therefore pose a fruitful route to experimentally tune $α$-RuCl$_3$ nearer to the Kitaev limit.
