Intrinsic defects in yttrium iron garnet: A first-principles study

The formation of various intrinsic point defects in Y3Fe5O12 and their effect on the magnetic performance were studied using density functional theory. The formation of vacancies and interstitial defects shows great dependence on the chemical potential, whereas antisite and Frenkel defects show less dependence on the chemical potential. The oxygen vacancy (VO) and Fe vacancy (VFe), and the oxygen interstitial (IO), Fe interstitial (IFe), and antisite defects (FeY, YFeOct, and YFeTetra) show relatively low formation energies, which may be the common intrinsic defects in Y3Fe5O12. The presence of VO and the Frenkel defect of Fe in YIG does not affect the magnetic moment. The presence of VFeOct and YFeOct results in an increase in the magnetic moment, and the presence of VFeTetra and YFeTetra results in a decrease in the magnetic moment. FeY and IFe cause an increase in the magnetic moment.