Abstract
The electronic structure and the optical properties of Y3Fe5O12 crystal are calculated using the local spin density approximation+U approach. The intra-atomic correlation effect of the Fe 3d electrons is shown to be important in describing the insulating nature of the crystal. With a choice of the parameters U=3.5 eV and J=0.8 eV in the model Hamiltonian, a gap of 2.66 eV is obtained and a significant lowering of the occupied potion of the Fe 3d states is observed. The calculated optical absorption in the range 3–6 eV is from the bulk O 2p to the Fe 3d band states. The calculated spin magnetic moments are in good agreement with experiment.
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