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First-Principles Studies of Cathode Material LiMO2 £¨M=Co, Ni, Mn£© of Lithium Ion Batteries

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Tutor: LeiMinSheng;OuYangChuYing
School: Jiangxi Normal University
Course: Theoretical Physics
Keywords: Cathode materials,First Principles,Jahn-Teller effect,Antiferromagnetic,Doping
CLC: TM912
Type: Master's thesis
Year:  2011
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Based on density functional theory, we have studied the structural and electronic properties of the cathode Lithium-ion material of layer structure, LiMO2£¨M=Co, Ni, Mn£©and its compounds from first principles calculations.First, we simulated the cathode material of LiCoO2¡¢LiNiO2 and m-LiMnO2, and we get the optimized and reasonable lattice parameters through the software of VASP calculation, then we found their accurate electron configurations. We analyzed their total density of states and partial density of states to understand the physical causes of their microscopic electronic structures for the atom structure¡¯forming, then we also explained the Jahn-Teller effects of LiNiO2 and m-LiMnO2.We have also discussed over decreasing the Jahn-Teller effect and the enhancement of the electronic conductivity and other properties by Mn, Co doping in the layered materials, such as LiCo1/2Ni1/2O2 and LiNi1/2Mn1/2O2, and explained the reason of the Jahn-Teller effect¡¯s suppression of LiNiO2 by doping. Then we concluded that by Mn and Co doping can improve the stability and the electronic conductivity of the compounds in theory.Finally, we compared the stability of the compounds by intercalation and deintercalation processes of Li, and the results were in agreement well with the results of experiment.
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