论文标题
SR $ _ {2} $ IRO $ _ {4} $的旋转和轨道贡献的旋转和轨道贡献的第一原理计算
First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr$_{2}$IrO$_{4}$
论文作者
论文摘要
我们展示了如何准确的第一原理处理Sr $ _2 $ _2 $ iro $ _4 $的倾斜抗铁磁基态，一种原型$ 5D $相关的自旋轨耦合材料，无需调用任何自由参数，例如Hubbard U或The Hubbard U或The Hubbard U或The Hubbard u或The Spain-Orbit coupling coupling oppling。我们的理论上预测的虹膜磁矩为0.250 $μ_b$，Axis的12.6 $^{\ circ} $倾斜，与实验结果一致。通过将磁矩解析到它们的自旋和轨道成分中，我们表明我们的理论上获得了磁散射幅度$ <m_ {m_ {m}> $作为极化角度的函数，这与最近的非抗磁性X射线散射测量值一致。带隙（55 MeV）的计算值也与相应的实验值一致。频带结构与丘比特的比较表明，在sr $ _ {2} $ iro $ _ {4} $中存在不相称的电荷密度波相。
We show how an accurate first-principles treatment of the canted-antiferromagnetic ground state of Sr$_2$IrO$_4$, a prototypical $5d$ correlated spin-orbit coupled material, can be obtained without invoking any free parameters such as the Hubbard U or tuning the spin-orbit coupling strength. Our theoretically predicted iridium magnetic moment of 0.250 $μ_B$, canted by 12.6$^{\circ}$ off the a-axis, is in accord with experimental results. By resolving the magnetic moments into their spin and orbital components, we show that our theoretically obtained variation of the magnetic scattering amplitude $<M_{m}>$ as a function of the polarization angle is consistent with recent non-resonant magnetic x-ray scattering measurements. The computed value of the band gap (55 meV) is also in line with the corresponding experimental values. A comparison of the band structure to that of the cuprates suggests the presence of incommensurate charge-density wave phases in Sr$_{2}$IrO$_{4}$.
