论文标题
电子和孔掺杂对旋转轨道纠缠的ca $ _ \ text {4} $ iro $ _ \ text {6} $从dft计算中的磁性特性的含义
Implications of electron and hole doping on the magnetic properties of spin-orbit entangled Ca$_\text{4}$IrO$_\text{6}$ from DFT calculations
论文作者
论文摘要
我们研究了$ j_ \ text {eff} = 1/2 $ iration ca $ _4 $ iro $ _6 $的电子结构和磁性特性，以及使用始于初始密度功能理论的掺杂电子和孔的含义。我们考虑使用自旋轨道相互作用的计算结果表明，尽管莫特的母体化合物在掺杂时会转变为导体，但抗铁磁性在掺杂的系统中持续存在，尽管旋转的非共线布置非常不合转。我们发现强烈的旋转轨道相互作用和磁晶体延伸的各向异性，导致系统挫败感，可能导致非磁性掺杂时旋转的高度非共线排列。从使用Iridates或其他$ 5D $材料的Spintronics的角度来看，我们的结果可能很重要。
We investigate the electronic structure and magnetic properties of a $J_\text{eff} = 1/2$ iridate Ca$_4$IrO$_6$ 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.
