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

Abstract

Abstract: 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.

Key words: LN-ZnTiO₃, Mn doping, magnetic property, photoelectric property, first-principle

CLC Number:

O562.1

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): 38-42.

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

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