Biaxial strain effect on the electronic and magnetic phase transitions in double perovskite La2FeMnO6: A first-principles study

Abstract

The influence of biaxial strain on both the electronic and magnetic properties in double perovskite La2FeMnO6 is investigated by using density-functional calculations. The results show that La2FeMnO6 exhibits ferromagnetic semiconductor at ambient condition and turns into ferromagnetic half-metal under the whole tensile strain applied in this work, while the compound transfers into ferromagnetic metal under the compressive strain within −8% and into ferrimagnetic semiconductor with the compressive strain beyond −9%. For both ferromagnetic half-metallic and metallic La2FeMnO6, they exhibit very slight change in the electronic states and magnetic moments of the ions, comparing with those of the compound at ambient condition. The electronic configurations of Fe and Mn originating from the high-spin state Fe3+ and intermediate-spin state Mn3+ in ferromagnetic La2FeMnO6 emerge in the low-spin state and high-spin state in ferrimagnetic La2FeMnO6, respectively, when the compressive strain is beyond −9%.