Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory
Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory
复制标题
通过磁对分布函数分析和从头理论验证 MnO 中的安德森超交换
DOI：
10.1103/physrevlett.116.197204
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发表时间：
2016
影响因子：
8.6
通讯作者：
Frandsen B
中科院分区：
文献类型：
--
作者：
Frandsen B
我们提出了一个依赖于温度的原子和磁对分布函数（PDF）分析的中子总散射测量的反铁磁MnO，一个典型的强相关的过渡金属氧化物。已知的反铁磁基态结构与符合传统技术的精炼参数密切吻合，证实了新开发的磁性PDF方法的可靠性。在顺磁相进行的测量揭示了显着的短程磁相关的长度尺度上，大大不同的低温远程spin arrangement.Ab initiocalculations使用自相互作用校正的局部自旋密度近似的密度泛函理论预测占主导地位的安德森超交换的磁相互作用和重现测量的短程磁相关的高精度。进一步的计算模拟从直接交换相互作用的额外贡献显示出更差的协议与数据。因此，MnO的安德森超交换模型得到了实验验证和从头算理论的证实。
We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on alength scale that differ substantially from the low-temperature long-range spin arrangement.Ab initiocalculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed byab initiotheory.