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首页> 外文期刊>Physical review >Vacancy-driven orbital and magnetic order in (K,Tl,Cs)_3,Fe_(2-x)Se_2
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Vacancy-driven orbital and magnetic order in (K,Tl,Cs)_3,Fe_(2-x)Se_2

机译：（K，Tl，Cs）_3，Fe_（2-x）Se_2中的空位驱动的轨道和磁阶

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摘要

We investigate the effects of the 1/5 × 1/5 Fe vacancy ordering on the orbital and magnetic order in (K,Tl,Cs)_y,Fe_(2_x)Se_2 using a three-orbital to_g) tight-binding Hamiltonian with generalized Hubbard interactions. We find that vacancy order enhances electron correlations, resulting in the onset of a block antiferromagnetic phase with large moments at smaller interaction strengths. In addition, vacancy ordering modulates the kinetic energy differently for the three t2_g orbitals. This results in a breaking of the degeneracy between the d_(x,z) and d_(yz) orbitals on each Fe site, and the onset of orbital order. Consequently, we obtain a novel inverse relation between orbital polarization and the magnetic moment. We predict that a transition from high-spin to low-spin states accompanied by a crossover from orbitally-disordered to orbitally-ordered states will be driven by doping the parent compound with electrons, which can be verified by neutron scattering and soft x-ray measurements.
机译：我们使用三轨道to_g）紧束缚哈密顿量研究了1/5×1/5 Fe空位有序对（K，Tl，Cs）_y，Fe_（2_x）Se_2中轨道和磁性顺序的影响哈伯德互动。我们发现，空位顺序增强了电子相关性，导致以较小的相互作用强度以较大的矩开始出现块状反铁磁相。此外，空位排序对三个t2_g轨道的动能进行不同的调制。这导致了每个Fe站点上d_（x，z）和d_（yz）轨道之间的简并性的中断，以及轨道次序的开始。因此，我们获得了轨道极化与磁矩之间的新型反比关系。我们预测，通过从母体化合物中掺杂电子，可以驱动从高自旋态向低自旋态的转变以及从轨道无序态到轨道有序态的转换，这可以通过中子散射和软X射线来验证。测量。

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