Implications of electron and hole doping on the magnetic properties of spin–orbit entangled Ca4IrO6 from DFT calculations

Abstract

We investigate the electronic structure and magnetic properties of a Jeff=1/2 iridate Ca4IrO6 and the implications of doping electrons and holes using ab initio density functional theory. Our calculations considering spin–orbit interaction reveal that although the Mott-insulating parent compound transforms into a conductor upon doping, antiferromagnetism sustains in the doped system, albeit with a grossly noncollinear arrangement of the spins. We find a strong spin–orbit interaction and magneto-crystalline anisotropy, causing frustration in the system, possibly leading to the highly noncollinear arrangement of spins upon non-magnetic doping. Our results may be important from the viewpoint of spintronics using iridates or other 5d materials.