The effect of biaxial mechanical strain on the physical properties of double perovskite Sr2FeMoO6: A theoretical study

•The half-metallic nature of Sr2FeMoO6 persists in the whole range of strain applied.•A magnetic transition from ferrimagnetic to ferromagnetic phase is found in the critical strain.•Spin crossovers of Fe and Mo ions are found in the critical strains.

Using the density-functional theory, the effect of biaxial mechanical strain on the electronic and magnetic properties of double perovskite oxide Sr2FeMoO6 has been studied. Our calculations reveal that Sr2FeMoO6 exhibits a magnetic transition from ferrimagnetic to ferromagnetic phase in the strain region of 7–8%, accompanied by a spin crossover of Mo ion from intermediate-spin to low-spin state. For the ferrimagnetic Sr2FeMoO6, the electronic configuration of Fe ion shows a spin transition from high-spin to intermediate-spin state around the strain of −7% to −6%, causing a steep decrease of the magnetic moment from ~3.9 to ~2.3 μB. Additionally, the half-metallic nature of Sr2FeMoO6 persists in the whole range of strain applied in this work. The results may expand the technology application of Sr2FeMoO6 in the spintronic field.