标题: 关于DOS分析的求助 [打印本页] 作者Author: 清远常山 时间: 2018-5-10 16:34 标题: 关于DOS分析的求助 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. (, 下载次数 Times of downloads: 33)