Abstract
Si-doped Fe2P alloys have attracted attentions due to the potential magnetocaloric applications. To explore the magnetic property of the 0%, 4.2% and 8.3% Si-doped Fe2P alloys with the strain from −2% to 5%, their electronic structures are studied systemically by using the high throughput first-principle calculations. The calculated results show that, under the different strains, the ground state structures of all doped alloys have the magnetic moment about 3 uB per formula unit, and their magnetic moments are contributed from Fe-3d orbitals. Moreover, the transition from the ferromagnetic half-metal to metal properties can be achieved for the Fe2P alloy via the strain engineering, these results suggest that the Si-doped alloys can be applied to the magnetic devices.
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