Evolution of electronic and magnetic properties of Sr2IrO4 under strain
Evolution of electronic and magnetic properties of Sr2IrO4 under strain
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DOI：
10.1038/s41535-022-00496-w
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发表时间：
2022-09
影响因子：
5.7
通讯作者：
Ekaterina M. Pärschke;Wei-Chih Chen;R. Ray;Cheng-Chien Chen
中科院分区：
文献类型：
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作者：
Ekaterina M. Pärschke;Wei-Chih Chen;R. Ray;Cheng-Chien Chen
出于性能控制潜力的应变，我们调查应变依赖的结构，电子和磁性的Sr 2 IrO 4使用互补的理论工具：从头计算，分析方法（刚性八面体图片，Slater-Koster积分），和extendedmodel。我们发现，应变影响的Ir-Ir距离和Ir-O-Ir角，和刚性八面体图片是不相关的。第二，我们发现压缩和拉伸应变的根本不同的行为。一个显着的特点是形成两个子集的键和轨道依赖的载体，一个指南针样的模型，在压缩。这源于应变诱导的重整化的Ir-O-Ir超交换和O的在位能量。我们还表明，压（拉）应变下，费米面变得高度分散（相对平坦）。已经在1.5%的拉伸应变，我们观察到光谱重量重新分布，与低能量带获得几乎纯粹的单重态字符。这些结果可以直接与未来的实验进行比较。
Motivated by properties-controlling potential of the strain, we investigate strain dependence of structure, electronic, and magnetic properties of Sr2IrO4using complementary theoretical tools: ab-initio calculations, analytical approaches (rigid octahedra picture, Slater-Koster integrals), and extendedmodel. 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.