Abstract
Diluted magnetic semiconductors (DMSs), with Curie temperature at room temperature, are of technological and fundamental importance. Defect engineering has been an effective way to introduce magnetic moment in various nonmagnetic systems. Here, we report for the first time that BaMoO4 with oxygen vacancy shows ferromagnetic behavior. The first-principles calculations suggest that the oxygen vacancy is responsible for the ferromagnetism. When one oxygen vacancy is introduced, the related occupation state of Mo 4d is t2g1↑eg0, and a local magnetic moment of 1.0 μB is found. When two oxygen vacancies are introducd, the related occupation state of Mo 4d is t2g2↑eg0, and a local magnetic moment is up to 2.0 μB. Therefore, the magnetism results from the unpaired electrons on the d orbital, which show high-spin states. Our findings demonstrate that room-temperature ferromagnetism can also be induced through defect engineering.
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