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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
Yan Zhang * (School of Materials Science and Engineering, Chang’an University), Hua-Xin Chen (School of Materials Science and Engineering, Chang’an University), Li Duan (School of Materials Science and Engineering, Chang’an University), Lei Ni (School of Materials Science and Engineering, Chang’an University), Ji-Bin Fan (School of Materials Science and Engineering, Chang’an University), Jie Wang (School of Materials Science and Engineering, Chang’an University), Guang-Teng Ci (School of Materials Science and Engineering, Chang’an University), Vincent Ji (ICMMO/SP2M, UMR CNRS 8182, Université Paris-Sud)
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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