Structural, Half-metallic and Magnetic Properties of the Imperfect Pb₂FeReO₆ Containing Eight Different Inherent Defects

The structural, half-metallic (HM) and magnetic properties of the imperfect Pb₂FeReOSUB6/SUB containing eight different inherent defects of the FeSUBRe/SUB or ReSUBFe/SUB antisites, Fe1-Re1 or Fe1-Re4 interchanges, VSUBFe/SUB, VSUBRe/SUB, VSUBO/SUB or VSUBPb/SUB vacancies have been studied by first-principles calculations. No obvious structural changes are observed for FeSUBRe/SUB or ReSUBFe/SUB antisites, Fe1-Re1 or Fe1-Re4 interchanges and VSUBPb/SUB vacancy defects, however, the six (two) nearest neighbors O (Fe or Re) of the vacancy move away from (close to) VSUBFe/SUB or VSUBRe/SUB (VSUBO/SUB) vacancies. The HM character is maintained for FeSUBRe/SUB or ReSUBFe/SUB antisites, far Fe1-Re4 interchange, VSUBFe/SUB, VSUBO/SUB or VSUBPb/SUB vacancies, while vanished for near Fe1-Re1 interchange or VSUBRe/SUB vacancy. So the near Fe1-Re1 interchange or VSUBRe/SUB vacancy defects should be avoided to preserve the HM character of the Pb₂FeReOSUB6/SUB and thus usable in spintronics devices. Except for the FeSUBRe/SUB antisite case with a slightly higher total moment, the total moments μSUBtot/SUB of the imperfect Pb₂FeReOSUB6/SUB with the other seven inherent defects are smaller than 3.96 μSUBB/SUB/f.u. of the perfect Pb₂FeReOSUB6/SUB.