\begin{document}$ {\mathrm{V}}_{\mathrm{O}}^{+1} $\end{document}, \begin{document}$ {\mathrm{V}}_{\mathrm{O}}^{+2} $\end{document}), the formation energy of an O-vacancy increases with Fermi level increasing. It is also found that the presence of an oxygen vacancy will trigger off a very local charge density redistributions, mainly around the neighboring Mn ions next to the O-vacancy. Furthermore, the effects of point defects, including cation vacancies and substitutional defects in the vicinity of the O-vacancy, on the formation energy of O-vacancy are also calculated. The results show that the presence of Mn vacancy near the O-vacancy is beneficial to the formation of the O-vacancy. In addition, the formation of oxygen vacancy is suppressed when the Mn atoms near the O-vacancy are substituted by the Mo or Fe atoms."> - 必威体育下载

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    Shi Xiao-Hong, Chen Jing-Jin, Cao Xin-Rui, Wu Shun-Qing, Zhu Zi-Zhong
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    • Abstract views:4283
    • PDF Downloads:140
    • Cited By:0
    Publishing process
    • Received Date:14 February 2022
    • Accepted Date:01 May 2022
    • Available Online:22 August 2022
    • Published Online:05 September 2022

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