尖晶石
插层(化学)
锂(药物)
过渡金属
氧化还原
局部密度近似
密度泛函理论
化学
金属
材料科学
无机化学
计算化学
物理化学
催化作用
冶金
内分泌学
医学
生物化学
作者
Fei Zhou,Matteo Cococcioni,Chris A. Marianetti,Dane Morgan,Gerbrand Ceder
出处
期刊:Cornell University - arXiv
日期:2004-06-16
摘要
First-principles calculations within the Local Density Approximation (LDA) or Generalized Gradient Approximation (GGA), though very successful, are known to underestimate redox potentials, such as those at which lithium intercalates in transition metal compounds. We argue that this inaccuracy is related to the lack of cancellation of electron self-interaction errors in LDA/GGA and can be improved by using the DFT+$U$ method with a self-consistent evaluation of the $U$ parameter. We show that, using this approach, the experimental lithium intercalation voltages of a number of transition metal compounds, including the olivine Li$_{x}$MPO$_{4}$ (M=Mn, Fe Co, Ni), layered Li$_{x}$MO$_{2}$ ($x=$Co, Ni) and spinel-like Li$_{x}$M$_{2}$O$_{4}$ (M=Mn, Co), can be reproduced accurately.
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