Abstract
The high-pressure effect on the physical properties in double perovskite Sr2FeMoO6 is explored theoretically. The structure of Sr2FeMoO6 exhibits I4/mmm symmetry in the whole external hydrostatic pressure applied. A spin crossover of Fe ion from high-spin to low-spin state is found at the pressure of about 33–36 GPa, accompanied by a transition from ferrimagnetic half-metallic to nonmagnetic semiconductor state. When the pressure is above 45 GPa, the nonmagnetic compound behaves as full metal. By the mean-field theory, the estimated Curie temperature of the ferrimagnetic Sr2FeMoO6 increases from 472 to 639 K when the pressure increases from 0 to 30 GPa.
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