English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Hybrid transition metal oxides continue to attract attention due to theirmultiple degrees of freedom ($e.g.$, lattice, charge, spin, and orbital) andversatile properties. Here we investigate the magnetic and electronicproperties of the newly synthesized double perovskite Ba$_2$NiIrO$_6$, usingcrystal field theory, superexchange model analysis, density functionalcalculations, and parallel tempering Monte Carlo (PTMC) simulations. Ourresults indicate that Ba$_2$NiIrO$_6$ has the Ni$^{2+}$($t_{2g}^{6}e_{g}^{2}$)-Ir$^{6+}$ ($t_{2g}^{3}$) charge states. The firstnearest-neighboring (1NN) Ni$^{2+}$-Ir$^{6+}$ ions prefer a ferromagnetic (FM)coupling as expected from the Goodenough-Kanamori-Anderson rules, whichcontradicts the experimental antiferromagnetic (AF) order in Ba$_2$NiIrO$_6$.We find that the strong 2NN AF couplings are frustrated in the fcc sublattices,and they play a major role in determining the observed AF ground state. We alsoprove that the $J_{\rm eff}$ = 3/2 and $J_{\rm eff}$ = 1/2 states induced byspin-orbit coupling, which would be manifested in low-dimensional (e.g.,layered) iridates, are however not the case for cubic Ba$_2$NiIrO$_6$. Our PTMCsimulations show that when the long-range (2NN and 3NN) AF interactions areincluded, an AF transition with $T_{\rm N}$ = 66 K would be obtained and it iswell comparable with the experimental 51 K. Meanwhile, we propose a possible2$\times$2$\times$2 noncollinear AF structure for Ba$_2$NiIrO$_6$.

Magnetic frustration in the cubic double perovskite Ba2NiIrO6