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.