关于DOS分析的求助

清远常山

各位老师好:
        近期正在拜读一篇文献，里面有一句话不理解：
        The projected DOS (pDOS) of the oxygen 2p states of the three oxygen environments are shown in Fig. 1a–c. Although there is not much change in the oxygen pDOS between the 4Ni/2Li and 3Ni/3Li configurations, the oxygen pDOS changes substantially when four Li ions are near the oxygen (Fig. 1c). In particular, a much greater pDOS between 0 and −2.5 eV of the Fermi level is found for the oxygen ion coordinated with four Li and two Ni ions (Fig. 1c). The origin of this increased DOS can be identified by visualizing the charge density around the oxygen ion for the energy range between 0 and −1.64 eV (Fig. 1d). This energy range corresponds to the extraction of one electron per LiNiO2.

         这段蓝色的不清楚为什么，怎么确定0--1.64eV的范围和LiNiO2中锂离子的脱出有关呢？是有什么理论依据，还是需要进一步的计算呢？希望各位老师指点迷津。文献见附件，是16年的nature chemistry，值得读一读

卡开发发

你发上来这一段没有说0~-1.64eV和锂离子脱出有关，说的是LiNiO2的电子脱出这件事。

怎么确定0~-1.64eV这个范围呢？我猜作者很大可能应该指的是这个范围正好是1个电子脱出的范围，也就是从费米能级向下积分正好积分值是1的情况（即I=∫(E,Ef) DOS*dE正好等于1时的E值）。