Near compensated half-metal in Sr_2NiOsO_6

摘要

The electronic and magnetic properties of tetragonal double perovskite Sr_2NiOsO_6were studied byuse of the density functional theory and including the spin-orbit coupling. Compensated half-metalis found if the spin-orbit coupling is not considered. Spin-orbit coupling induces orbital moments onboth Ni and Os, making Sr_2NiOsO_6a near compensated half-metal. Ferromagnetic phase is slightlyfavored over antiferromagnetic phase (by 4 meV). The small energy difference also suggests thatboth phases are competitive for the ground state. At ferromagnetic phase, the calculated netmagnetic moment is 3.53UB, in good agreement with experimental value of 3.44UB. Atantiferromagnetic phase, the net magnetic moment is 0.69UB, in which the contribution from the netspin moment is 0.09UB.