The influence of electron correlation and spin–orbit coupling on the half metallic properties of LaSrMoReO 6, LaSrMoTcO 6 and LaSrVOsO 6

Abstract

Recently, LaSrMoReO 6, LaSrMoTcO 6, and LaSrVOsO 6 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 LaSrMoReO 6 and LaSrMoTcO 6, 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, LaSrMoTcO 6 is half metallic, while LaSrMoReO 6 becomes a semiconductor. For LaSrVOsO 6, the cooperative effect of the electron correlation and SOC effect makes LaSrVOsO 6 being a semiconductor.