National Institute of Advanced Industrial Science and Technology (AIST), Umezono, Tsukuba 305-8568, Japan.
Phys Rev Lett. 2012 Jun 15;108(24):247204. doi: 10.1103/PhysRevLett.108.247204. Epub 2012 Jun 13.
We investigate the electronic and magnetic properties of the pyrochlore oxide Cd2Os2O7 using the density-functional theory plus on-site repulsion (U) method, and depict the ground-state phase diagram with respect to U. We conclude that the all-in-all-out noncollinear magnetic order is stable in a wide range of U. We also show that the easy-axis anisotropy arising from the spin-orbit coupling plays a significant role in stabilizing the all-in-all-out magnetic order. A pseudogap was observed near the transition between the antiferromagnetic metallic and insulating phases. Finally, we discuss possible origins of the peculiar low-temperature (T) properties observed in experiments.
我们使用密度泛函理论加局域排斥(U)方法研究了钙钛矿氧化物 Cd2Os2O7 的电子和磁性质,并描绘了关于 U 的基态相图。我们得出结论,在很宽的 U 范围内,整体非共线磁有序是稳定的。我们还表明,自旋轨道耦合产生的易轴各向异性在稳定整体非共线磁有序中起着重要作用。在反铁磁金属和绝缘相之间的转变附近观察到赝能隙。最后,我们讨论了实验中观察到的奇特低温(T)性质的可能起源。