论文标题

NAMNCL $ _3 $中铁磁相互作用的起源

The origin of ferromagnetic interactions in NaMnCl$_3$: how the response theory reconciles with Goodenough-Kanamori-Anderson rules

论文作者

Solovyev, I. V., Ushakov, A. V., Streltsov, S. V.

论文摘要

现场库仑排斥$ u $是描述莫特绝缘子的磁性特性的关键成分,导致人们相信,基于密度功能的理论方法的许多局限性可以通过人为地结合模型形式的局部电子的现场相互作用来治愈。分层的抗fiferromagnet namncl $ _3 $揭示了一个完全不同的故事:而Mn网站上的库仑$ u $控制着抗fiferromagnetic superexchange互动的强度,而同样重要的参数是stoner stoner coupling $ {\ cal i} _ {\ cal i} _ {\ rm rm clig cland lig and lig and lig。后者负责对原子间交流的大量铁磁贡献,在NAMNCL $ _3 $中几乎取消了superexchange互动的效果。尽管从现象学的Goodenough-Kamanori-Anderson规则中可以预期这种行为,但与配体相关贡献的定量描述仍然存在争议。以namncl $ _3 $为例,我们讨论了如何在线性响应理论中考虑它们,以重新获得交换交互对$ {\ cal i} _ {\ rm cl} $的依赖性。对于几乎填充的Cl $ 3p $ shell,参数$ {\ cal i} _ {\ rm cl} $对模型假设敏感,这一事实使问题变得复杂。

The on-site Coulomb repulsion $U$ is the key ingredient for describing the magnetic properties of Mott insulators, leading to a popular believe that many limitations of the density-functional theory based methods can be cured by artificially incorporating such on-site interactions for localized electrons in the model form. The layered antiferromagnet NaMnCl$_3$ reveals quite a different story: while the Coulomb $U$ on the Mn sites controls the strength of antiferromagnetic superexchange interactions, an equally important parameter is the Stoner coupling ${\cal I}_{\rm Cl}$ on the ligand sites. The latter is responsible for large ferromagnetic contributions to the interatomic exchange interactions, which in NaMnCl$_3$ nearly cancel the effect of the superexchange interactions. Although such behavior is anticipated from the phenomenological Goodenough-Kamanori-Anderson rules, the quantitative description of the ligand-related contributions remains disputable. Considering NaMnCl$_3$ as an example, we discuss how they can be generally taken into account in the linear response theory to regain the dependence of the exchange interactions on ${\cal I}_{\rm Cl}$. The problem is complicated by the fact that, for the nearly filled Cl $3p$ shell, the parameters ${\cal I}_{\rm Cl}$ are sensitive to the model assumptions.

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