Half metallic properties of Sr2CuOsO6

The half metallic properties of the recent synthesized Sr2CuOsO6 were predicted by using the density functional theory. The effects of electron correlation and spin–orbit coupling (SOC) were studied. The calculations show that without considering SOC effect, Sr2CuOsO6 is half metallic and ferrimagnetic. By including both electron correlation and spin–orbit coupling, the total spin magnetic moment is 0.89 μB, total orbital moment 0.43 μB in opposite direction, making the net magnetic moment 0.46 μB. SOC ruins the half metallic character.