The influence of electron correlation and spin–orbit coupling on the half metallic properties of LaSrMoReO6, LaSrMoTcO6 and LaSrVOsO6

Recently, LaSrMoReO6, LaSrMoTcO6, and LaSrVOsO6 have been predicted to be compensated half metals. In this study, they were re-examined by including both the electron correlation and spin–orbit coupling (SOC) effect. It was found that for LaSrMoReO6 and LaSrMoTcO6, the spin–orbit coupling effect is minor, while the electron correlation plays the vital role in governing the half metallic properties. At selected U values, LaSrMoTcO6 is half metallic, while LaSrMoReO6 becomes a semiconductor. For LaSrVOsO6, the cooperative effect of the electron correlation and SOC effect makes LaSrVOsO6 being a semiconductor.