论文标题
SR $ \ MATHBF {_2} $ IRO $ $ \ MATHBF {_4} $的电子和磁性的演变
Evolution of electronic and magnetic properties of Sr$\mathbf{_2}$IrO$\mathbf{_4}$ under strain
论文作者
论文摘要
我们使用互补理论工具的结构,电子和磁性的应变依赖性,使用互补的理论工具:{\ it ab-initio}计算,分析方法(刚性octahedra picture,slater-koster intemballs)和$ tc {我们发现应变会影响IR-IR距离和IR-O-IR角度,而刚性八面的图片无关紧要。其次,我们发现压缩和拉伸菌株的行为根本不同。一个显着的特征是在压缩下形成了两个键和轨道依赖性载体的子集,一种类似指南针的模型。这起源于IR-O-OIR甲基甲基化和O现场能量的应变诱导的重新归一化。我们还表明,在压缩(拉伸)应变下,费米表面变得高度分散(相对平坦)。我们已经以$ 1.5 \%$的拉伸应变为单位,我们观察到频谱重量重新分布,低能带的频带几乎纯粹是单曲的。这些结果可以直接与将来的实验进行比较。
Motivated by properties-controlling potential of the strain, we investigate strain dependence of structure, electronic and magnetic properties of Sr$_2$IrO$_4$ using complementary theoretical tools: {\it ab-initio} calculations, analytical approaches (rigid octahedra picture, Slater-Koster integrals), and extended $t-{\mathcal{J}}$ model. We find that strain affects both Ir-Ir distance and Ir-O-Ir angle, and the rigid octahedra picture is not relevant. Second, we find fundamentally different behavior for compressive and tensile strain. One remarkable feature is the formation of two subsets of bond- and orbital- dependent carriers, a compass-like model, under compression. This originates from the strain-induced renormalization of the Ir-O-Ir superexchange and O on-site energy. We also show that under compressive (tensile) strain, Fermi surface becomes highly dispersive (relatively flat). Already at a tensile strain of $1.5\%$, we observe spectral weight redistribution, with the low-energy band acquiring almost purely singlet character. These results can be directly compared with future experiments.