锂离子电池正极材料LiNi_(0.5)Mn_(1.5)O_4的第一性原理研究
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摘要
采用基于密度泛函理论(GGA+U)的第一性原理计算系统研究了LiMn_2O_4的磁性和原子结构。我们计算得出LiMn_2O_4的基态磁性构型为沿[110]方向的反铁磁性。另外，计算模拟得到发生J-T效应的LiMn_2O_4模型，该体系中Mn~(3+)和Mn~(4+)混合存在，且Mn~(3+): Mn~(4+)=1:1，与实验结果相符。
应用第一性原理计算系统研究了LiNi_(0.5)Mn_(1.5)O_4的磁性和原子结构。结果显示，Fd-3m和P4332空间群的LiNi_(0.5)Mn_(1.5)O_4都具有亚铁磁性。此外，我们还得出化学计量比LiNi_(0.5)Mn_(1.5)O_4为P4332空间群结构，非化学计量比LiNi_(0.5)Mn_(1.5)O_4-δ为Fd-3m空间群结构。同时，我们发现Fd-3m空间群LiNi_(0.5)Mn_(1.5)O_4-δ的导电性比P4332空间群LiNi_(0.5)Mn_(1.5)O_4的好主要是由氧空位造成的，而不是本身原子排列造成的。
应用第一性原理计算系统研究了极化子在LiMn_2O_4和LiNi_(0.5)Mn_(1.5)O_4(Fd-3m和P4332)中的迁移。我们计算模拟得到了极化子在LiMn_2O_4和LiNi_(0.5)Mn_(1.5)O_4中迁移的初末态结构，并计算了其迁移势垒。结果表明，在LiMn_2O_4材料中极化子在Mn~(3+)与Mn4+离子之间迁移，而在LiNi_(0.5)Mn_(1.5)O_4材料中极化子在Ni2+与Ni3+离子之间迁移。
应用第一性原理计算系统研究了LiMn_2O_4和LiNi_(0.5)Mn_(1.5)O_4(Fd-3m和P4332)的缺陷。结果表示，在LiMn_2O_4材料中，过量Li占据在16c间隙位置以及Mn位的缺陷最易自发形成；在LiNi_(0.5)Mn_(1.5)O_4(Fd-3m和P4_332)材料中，过量Li占据在16c间隙位置和Ni位的缺陷最易自发形成。
Magnetic properties and crystal structures of LiMn_2O_4are investigated using thefirst-principles density functional theory taken into account with the on-site Coulombinteraction within the GGA+U scheme. Results indicate that the magnetic groundstate of LiMn_2O_4corresponds to an antiferromagnetic order with Mn chains along anyone of [110] direction. Jahn-Teller-type local atomic distortion of LiMn_2O_4is found tobe a type of mixed-valent compound containing a1:1mixture of Mn~(3+)and Mn4+,which is in good agreement with the experimental conclusion.
Magnetic properties and crystal structure of LiNi_(0.5)Mn_(1.5)O_4have beeninvestigated using the first-principles density functional theory within the GGA+Uscheme. Calculations indicate that the magnetic ground state of LiNi_(0.5)Mn_(1.5)O_4(Fd-3m and P4332) corresponds to a ferrimagnetic order. It is also demonstrated thatnonstoichiometric LiNi_(0.5)Mn_(1.5)O_4δhas the space group of Fd-3m and stoichiometricLiNi_(0.5)Mn_(1.5)O_4has the space group of P4332. In addition, we well explain thatLiNi_(0.5)Mn_(1.5)O_4δhaving the space group of Fd-3m shows higher electrochemicalconductivity than LiNi_(0.5)Mn_(1.5)O_4with the space group of P4332due to the existenceof O-vacancy in the former.
Migration of small polarons in LiMn_2O_4and LiNi_(0.5)Mn_(1.5)O_4(Fd-3m and P4332)have been investigated using the first-principles density functional theory within theGGA+U scheme. Based on the initial and final states of small polarons, we calculatethe respective migration energy barriers of small polaron migration in LiMn_2O_4andLiNi_(0.5)Mn_(1.5)O_4. Results indicate that small polarons in LiMn_2O_4migrate betweenMn~(3+)and Mn4+ions, whereas small polarons in LiNi_(0.5)Mn_(1.5)O_4only migrate betweenNi2+and Ni3+ions.
Defect behaviors in LiMn_2O_4and LiNi_(0.5)Mn_(1.5)O_4(Fd-3m and P4332) have beeninvestigated using the first-principles density functional theory within the GGA+Uscheme. Results indicate the most energetically favorable defect in LiMn_2O_4is excess Li located in empty16c position and substituting for Mn in16d position, whereas inLiNi_(0.5)Mn_(1.5)O_4that is Li located in empty16c position and substituting for Ni in16dposition.
应用第一性原理计算系统研究了LiNi_(0.5)Mn_(1.5)O_4的磁性和原子结构。结果显示，Fd-3m和P4332空间群的LiNi_(0.5)Mn_(1.5)O_4都具有亚铁磁性。此外，我们还得出化学计量比LiNi_(0.5)Mn_(1.5)O_4为P4332空间群结构，非化学计量比LiNi_(0.5)Mn_(1.5)O_4-δ为Fd-3m空间群结构。同时，我们发现Fd-3m空间群LiNi_(0.5)Mn_(1.5)O_4-δ的导电性比P4332空间群LiNi_(0.5)Mn_(1.5)O_4的好主要是由氧空位造成的，而不是本身原子排列造成的。
应用第一性原理计算系统研究了极化子在LiMn_2O_4和LiNi_(0.5)Mn_(1.5)O_4(Fd-3m和P4332)中的迁移。我们计算模拟得到了极化子在LiMn_2O_4和LiNi_(0.5)Mn_(1.5)O_4中迁移的初末态结构，并计算了其迁移势垒。结果表明，在LiMn_2O_4材料中极化子在Mn~(3+)与Mn4+离子之间迁移，而在LiNi_(0.5)Mn_(1.5)O_4材料中极化子在Ni2+与Ni3+离子之间迁移。
应用第一性原理计算系统研究了LiMn_2O_4和LiNi_(0.5)Mn_(1.5)O_4(Fd-3m和P4332)的缺陷。结果表示，在LiMn_2O_4材料中，过量Li占据在16c间隙位置以及Mn位的缺陷最易自发形成；在LiNi_(0.5)Mn_(1.5)O_4(Fd-3m和P4_332)材料中，过量Li占据在16c间隙位置和Ni位的缺陷最易自发形成。
Magnetic properties and crystal structures of LiMn_2O_4are investigated using thefirst-principles density functional theory taken into account with the on-site Coulombinteraction within the GGA+U scheme. Results indicate that the magnetic groundstate of LiMn_2O_4corresponds to an antiferromagnetic order with Mn chains along anyone of [110] direction. Jahn-Teller-type local atomic distortion of LiMn_2O_4is found tobe a type of mixed-valent compound containing a1:1mixture of Mn~(3+)and Mn4+,which is in good agreement with the experimental conclusion.
Magnetic properties and crystal structure of LiNi_(0.5)Mn_(1.5)O_4have beeninvestigated using the first-principles density functional theory within the GGA+Uscheme. Calculations indicate that the magnetic ground state of LiNi_(0.5)Mn_(1.5)O_4(Fd-3m and P4332) corresponds to a ferrimagnetic order. It is also demonstrated thatnonstoichiometric LiNi_(0.5)Mn_(1.5)O_4δhas the space group of Fd-3m and stoichiometricLiNi_(0.5)Mn_(1.5)O_4has the space group of P4332. In addition, we well explain thatLiNi_(0.5)Mn_(1.5)O_4δhaving the space group of Fd-3m shows higher electrochemicalconductivity than LiNi_(0.5)Mn_(1.5)O_4with the space group of P4332due to the existenceof O-vacancy in the former.
Migration of small polarons in LiMn_2O_4and LiNi_(0.5)Mn_(1.5)O_4(Fd-3m and P4332)have been investigated using the first-principles density functional theory within theGGA+U scheme. Based on the initial and final states of small polarons, we calculatethe respective migration energy barriers of small polaron migration in LiMn_2O_4andLiNi_(0.5)Mn_(1.5)O_4. Results indicate that small polarons in LiMn_2O_4migrate betweenMn~(3+)and Mn4+ions, whereas small polarons in LiNi_(0.5)Mn_(1.5)O_4only migrate betweenNi2+and Ni3+ions.
Defect behaviors in LiMn_2O_4and LiNi_(0.5)Mn_(1.5)O_4(Fd-3m and P4332) have beeninvestigated using the first-principles density functional theory within the GGA+Uscheme. Results indicate the most energetically favorable defect in LiMn_2O_4is excess Li located in empty16c position and substituting for Mn in16d position, whereas inLiNi_(0.5)Mn_(1.5)O_4that is Li located in empty16c position and substituting for Ni in16dposition.
引文
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