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Structural, Half-metallic and Magnetic Properties of the Imperfect Pb2FeReO6 Containing Eight Different Inherent Defects
Journal of Magnetics, Volume 24, Number 3, 30 Sep 2019, Pages 413-422
Abstract
The structural, half-metallic (HM) and magnetic properties of the imperfect Pb2FeReO6 containing eight different inherent defects of the FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges, VFe, VRe, VO or VPb vacancies have been studied by first-principles calculations. No obvious structural changes are observed for FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges and VPb vacancy defects, however, the six (two) nearest neighbors O (Fe or Re) of the vacancy move away from (close to) VFe or VRe (VO) vacancies. The HM character is maintained for FeRe or ReFe antisites, far Fe1-Re4 interchange, VFe, VO or VPb vacancies, while vanished for near Fe1-Re1 interchange or VRe vacancy. So the near Fe1-Re1 interchange or VRe vacancy defects should be avoided to preserve the HM character of the Pb2FeReO6 and thus usable in spintronics devices. Except for the FeRe antisite case with a slightly higher total moment, the total moments tot of the imperfect Pb2FeReO6 with the other seven inherent defects are smaller than 3.96 B/f.u. of the perfect Pb2FeReO6.
Keywords: double perovskites; defects; half-metallic characters; magnetic properties; first-principles
DOI: https://doi.org/10.4283/JMAG.2019.24.3.413
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