后过渡金属氧化物中的电子纠缠
Electronic entanglement in late transition metal oxides
摘要：
本文采用密度泛函理论结合动力学平均场论（LDA+DMFT）方法，研究了后过渡金属一氧化物MnO、FeO、CoO和NiO的电子结构中的纠缠.杂质问题通过精确对角化（ED）解决，它允许完全访问热混合多体基态密度算符。电子结构的质量是肯定通过计算的电子激发光谱和光电发射实验之间的直接比较。我们的治疗允许在电子结构中的纠缠的定量调查。两个主要来源的纠缠明确解决了通过使用基于保真度的几何纠缠措施，和额外的信息是从一个互补的熵纠缠措施。我们表明，晶体场效应和库仑相互作用的相互作用导致的纠缠CoO采取一个特别复杂的形式。
英文摘要：
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory (LDA+DMFT). The impurity problem is solved through Exact Diagonalization (ED), which grants full access to the thermally mixed many-body ground state density operator. The quality of the electronic structure is affirmed through a direct comparison between the calculated electronic excitation spectrum and photoemission experiments. Our treatment allows for a quantitative investigation of the entanglement in the electronic structure. Two main sources of entanglement are explicitly resolved through the use of a fidelity based geometrical entanglement measure, and additional information is gained from a complementary entropic entanglement measure. We show that the interplay of crystal field effects and Coulomb interaction causes the entanglement in CoO to take a particularly intricate form.
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