Journal of Synthetic Crystals, Volume. 50, Issue 1, 38(2021)

First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO3 with LiNbO3 Strcture

SU Kunren*, LIANG Yiji, LIN Erqing, WANG Guo, XU Xiangfu, CHEN Xingyuan, and LAI Guoxia
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    The magnetic and photoelectric properties of Mn-doped LN-ZnTiO3 were calculated through density functional theory. The calculated results show that Mn-doped LN-ZnTiO3 tends to occupy the Zn site, which forms a stable 3d5 electronic configuration. Mn instead of Zn doping in LN-ZnTiO3 can provide with a large local magnetic moment of about 5 μB. At the same time, an obvious acceptor energy level of Mn-3d and O-2p orbitals are formed near the top of the valence band, which reduces the band gap and promotes the absorption of visible light. Mn doping in LN-ZnTiO3 could achieve a large local magnetic moment and the characteristics of p-type semiconductor, which expands the application of materials in magnetics and visible light absorption.

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    SU Kunren, LIANG Yiji, LIN Erqing, WANG Guo, XU Xiangfu, CHEN Xingyuan, LAI Guoxia. First-Principles Study on the Magnetic and Photoelectric Properties of Mn-Doped ZnTiO3 with LiNbO3 Strcture[J]. Journal of Synthetic Crystals, 2021, 50(1): 38

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    Paper Information

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    Received: May. 25, 2020

    Accepted: --

    Published Online: Apr. 15, 2021

    The Author Email: Kunren SU (sukunren@163.com)

    DOI:

    CSTR:32186.14.

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