Spin-orbit coupling induced orbital entanglement in a three-band Hubbard model,Physical Review B

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Spin-orbit coupling induced orbital entanglement in a three-band Hubbard model
Physical Review B ( IF 3.2 ) Pub Date : 2024-09-09 , DOI: 10.1103/physrevb.110.115110
Petr A. Igoshev ₁ , Danil E. Chizhov ₂ , Valentin Yu. Irkhin ₁ , Sergey V. Streltsov _{1,

2}

Affiliation

The effect of the spin-orbit coupling on the ground state properties of the square-lattice three-band Hubbard model with a single electron per site is studied by a generalized Hartree-Fock approximation. We calculate the full phase diagram and show that there appear additional orbital-entangled phases brought about by competition of various exchange channels or by the spin-orbit coupling in addition to conventional states stabilized by the Kugel-Khomskii mechanism. One of these phases previously proposed to explain magnetic properties of

{Sr}_{2} {VO}_{4}

is characterized by vanishing dipolar magnetic moments and antiferro-octupolar ordering. We calculated microscopic parameters for this material and demonstrate that it is located near a phase boundary of two orbital-entangled and two conventional antiferromagnetic ferro-orbital states.

中文翻译：

三能带哈伯德模型中的自旋轨道耦合引起的轨道纠缠

通过广义 Hartree-Fock 近似研究了自旋轨道耦合对每个位点具有单个电子的方晶格三能带 Hubbard 模型基态特性的影响。我们计算了完整的相图，结果表明，除了 Kugel-Khomskii 机制稳定的常规态之外，还出现了由各种交换通道的竞争或自旋轨道耦合带来的额外轨道纠缠相。先前提出的这些阶段之一是为了解释磁特性