密度泛函理论
混合功能
非阻塞I/O
材料科学
兴奋剂
价(化学)
镍
离子
原子物理学
分子物理学
凝聚态物理
物理
量子力学
化学
光电子学
生物化学
催化作用
冶金
作者
Hungru Chen,John H. Harding
标识
DOI:10.1103/physrevb.85.115127
摘要
We have performed density functional calculations on Li${}_{0.125}$Ni${}_{0.875}$O using both the HSE06 hybrid functional and the density functional theory (DFT) $+$ $U$ method. Contrary to previous calculations, both methods show that the system is better described with the hole localized on the nickel ion (which is thus formally Ni${}^{3+}$) rather than in the oxygen valence band. We discuss the experimental results in the light of this finding and show that it is consistent with the available data.
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