Ni、Co、Al掺杂尖晶石LiMn<sub>2</sub>O<sub>4</sub>的第一性原理计算

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Abstract For spinel LiMn₂O₄ doped with Ni, Co and Al, the first-principles calculations method based on density functional theory is used to analyze the magnetic configuration of the anti ferromagnetic layer and the ferromagnetic layer alternately arranged along the [001] direction rationality. The result show that this magnetic structure shows the valence distribution of Mn³⁺/Mn⁴⁺ alternately arranged along the [001] direction. The doping calculation shows that all three kinds of atoms tend to replace Mn in the Mn³⁺ layer, and the valence states of doped atoms are Ni²⁺, Co³⁺ and Al³⁺ after occupying the 16d site. Al and Ni doping can inhibit the Jahn-Teller distortion of doping sites, and its nearest neighbor Mn³⁺is oxidized to Mn⁴⁺ after Ni doping, which is more conducive to the stability of the structure. Co doping may result in more severe Jahn-Teller aberrations. The Al³⁺and Co³⁺can significantly reduce the diffusion energy barrier of Li ion in two paths, and Ni²⁺ further reduce the low energy barrier path’s energy barrier under the synergistic action of Mn⁴⁺.

Key words： cathode material LiMn₂O₄ doping magnetic structure diffusion

Received: 13 March 2021 Published: 10 November 2021

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	LI Xu
	WANG Jianchuan
	DU Yong

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LI Xu,WANG Jianchuan,DU Yong. First-principles calculations of Ni, Co and Al doped spinel LiMn₂O₄[J]. Materials Science and Engineering of Powder Metallurgy, 2021, 26(5): 387-395.

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http://pmbjb.csu.edu.cn/EN/ OR http://pmbjb.csu.edu.cn/EN/Y2021/V26/I5/387

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