English

Evolution of electronic and magnetic properties of Sr$\mathbf{_2}$IrO$\mathbf{_4}$ under strain

Strongly Correlated Electrons 2023-03-28 v1 Materials Science

Abstract

Motivated by properties-controlling potential of the strain, we investigate strain dependence of structure, electronic and magnetic properties of Sr2_2IrO4_4 using complementary theoretical tools: {\it ab-initio} calculations, analytical approaches (rigid octahedra picture, Slater-Koster integrals), and extended tJt-{\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%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.

Keywords

Cite

@article{arxiv.2209.07573,
  title  = {Evolution of electronic and magnetic properties of Sr$\mathbf{_2}$IrO$\mathbf{_4}$ under strain},
  author = {Ekaterina M. Parschke and Wei-Chih Chen and Rajyavardhan Ray and Cheng-Chien Chen},
  journal= {arXiv preprint arXiv:2209.07573},
  year   = {2023}
}

Comments

28 pages, 6 figures, includes Supplemental Information