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YUEQIN WANG1,* , WEIBO HU1, JINYANG WANG1, LILI ZHENG1, FUZHANG CHEN1
The effects of different doping ratio of La/Ir co-doping on magnetic and optical properties of SrTiO3 (STO) are investigated by first-principles calculations. The average magnetic moments of 2:1-La/Ir-STO and 1:2-La/Ir-STO are 0.67 μB/supercell and 1.0 μB/supercell, which increases with the increasing of doping concentration of Ir atoms. The net magnetic moment of 1:1-La/Ir-STO is zero due to the charge compensation of the system. Both the 1:1-La/Ir-STO and 2:1-La/Ir-STO co-doped systems have two obvious absorption peaks, showing good visible light absorption performance, and the 1:1-La/Ir-STO exhibits higher photocatalytic activity than that of 2:1-La/Ir-STO co-doped system.
Doping ratio, Photocatalytic activity, Magnetic moment, First-principles calculations.
YUEQIN WANG, WEIBO HU, JINYANG WANG, LILI ZHENG, FUZHANG CHEN, First-principles study on the effect of doping ratio of La/Ir co-doping on electronic and magneto-optic properties of SrTiO3, Optoelectronics and Advanced Materials - Rapid Communications, 18, 1-2, January-February 2024, pp.46-50 (2024).
Submitted at: June 19, 2023
Accepted at: Feb. 9, 2024
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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