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A First-Principles Study on Electronic and Magnetic Properties of Intrinsic Point Defects in SrO Crystals

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Abstract

In this work, we performed a first-principles calculation to investigate the effect of intrinsic defects on the electronic structure and magnetic properties of SrO crystals in detail. The calculated results show that intrinsic defects do not cause obvious lattice distortion and they can introduce impurity energy levels in the forbidden band of SrO crystals. The defect states originate from O-2p or Sr-4d states, which may become electron (hole) trapping centers or form an acceptor level in the forbidden band. However, different defects induce different magnetic moments. The magnetic moments of SrO with Vsr, Osr, SrO and Oi are 1.85 μB, 3.11 μB, 1.64 μB and 1.68 μB, respectively, while VO and Sri do not lead to a magnetic moment in the SrO crystal. It is found that the magnetic moment mainly arises from the spin polarization of O-2p and Sr-4d orbital electrons of defective atoms and their nearest neighbor atoms. Without considering Vsr here, Osr and Oi are the most stable defects in the SrO crystal under O-rich conditions while VO is the most stable defects under Sr-rich conditions. We suggest that the magnetism in SrO with intrinsic defects most likely originate from Osr and Oi.

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  1. College of Science, University of Shanghai for Science and Technology, 516 Jungong Road, Shanghai, 200093, P.R. China

    Ru-xi Sun, Ting-yu Liu & Chun-yu Shi

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Sun, Rx., Liu, Ty. & Shi, Cy. A First-Principles Study on Electronic and Magnetic Properties of Intrinsic Point Defects in SrO Crystals. J. Electron. Mater. 51, 3125–3131 (2022). https://doi.org/10.1007/s11664-022-09563-1

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