English

$\textit{Ab initio}$ prediction of a two-dimensional variant of the iridate IrO$_2$

Strongly Correlated Electrons 2019-12-20 v2

Abstract

We propose an insulating 2D phase of IrO2_{2}, predicted by ab initio\textit{ab initio} evolutionary algorithms. The predicted phase is a van der Waals crystal, in which Ir forms a triangular lattice, and is energetically competitive with the metastable spinel phase, observed experimentally. Electronic structure calculations show that the magnetic properties of this phase are highly nontrivial, with an almost perfect degeneracy of 120^{\circ} Neel\textit{Neel} and YY-stripe orders, and unusually soft magnetic moments. The resulting behavior, which we term easy plane anisotropy\textit{easy plane anisotropy}, is entirely different from what is realized in previously-explored Kitaev honeycomb lattices. Our results thus suggest that IrO2_{2} may be an ideal candidate to realize highly unusual magnetic properties.

Keywords

Cite

@article{arxiv.1907.01966,
  title  = {$\textit{Ab initio}$ prediction of a two-dimensional variant of the iridate IrO$_2$},
  author = {Andriy Smolyanyuk and Markus Aichhorn and I. I. Mazin and Lilia Boeri},
  journal= {arXiv preprint arXiv:1907.01966},
  year   = {2019}
}