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/

Zendy Plus

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

Zendy Tools

Zendy Open

In the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains madeup of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Caatoms. We analyzed the magnetic and electronic properties of these oxides onthe basis of density functional theory calculations including on-site repulsionand spin-orbit coupling, and examined the essential one-electron pictureshidden behind results of these calculations. Our analysis reveals an intimateinterplay between Jahn-Teller instability, uniaxial magnetism, spinarrangement, metal-metal interaction, and spin-orbit coupling in governing themagnetic and electronic properties of these oxides. These oxides undergo aJahn-Teller distortion but their distortions are weak, so that theirtrigonal-prism Con+ (n = 2, 3) ions still give rise to strong easy-axisanisotropy along the chain direction. As for the d-state split pattern of theseions, the electronic and magnetic properties of Ca3CoMO6 (M = Co, Rh, Ir) areconsistent with d0 < (d2, d-2) < (d1, d-1), but not with (d2, d-2) < d0 < (d1,d-1). The trigonal-prism Co3+ ion in Ca3Co2O6 has the L = 2 configuration(d0)1(d2, d-2)3(d1, d-1)2 because of the metal-metal interaction betweenadjacent Co3+ ions in each Co2O6 chain, which is mediated by their z2 orbitals,and the spin-orbit coupling of the trigonal-prism Co3+ ion. The spins in eachCoMO6 chain of Ca3CoMO6 prefer the ferromagnetic arrangement for M = Co and Rh,but the antiferromagnetic arrangement for M = Ir. The octahedral M4+ ion ofCa3CoMO6 has the (1a)1(1e)4 configuration for M = Rh but the (1a)2(1e)3configuration for M = Ir, which arises from the difference in the spin-orbitcoupling of the M4+ ions and the Co...M metal-metal interactions.

Density functional theory analysis of the interplay between Jahn-Teller  instability, uniaxial magnetism, spin arrangement, metal-metal interaction  and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir)