Peng Zhang. Electronic origin of structural degradation in Li-rich transition metal oxides: The case of Li2MnO3 and Li2RuO3[J]. Journal of Semiconductors, 2024, 45(4): 042801
- Journal of Semiconductors
- Vol. 45, Issue 4, 042801 (2024)
Fig. 1. (Color online) The crystal structures for (a) Li2MnO3 and (b) Li2RuO3. The Li, Mn, Ru and O ions are represented by green, purple, light brown, and red balls, respectively.
Fig. 2. (Color online) (a) The band structure and projected density of states for Li2MnO3 and (b) the corresponding molecular-orbital diagram.
Fig. 3. (Color online) (a) The stable chemical potential region for Li2MnO3. (b) The formation energies of various defects in Li2MnO3, as a function of electron Fermi energy. (c) The schematic diagram for the charge transfer mechanism in Li2MnO3.
Fig. 4. (Color online) (a) The band structure and projected density of states for Li2RuO3 and (b) the corresponding molecular-orbital diagram.
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Table 1. The calculated Lattice constants of the unit cells for Li2MnO3 and Li2RuO3, as well as the magnetic moments (Mag) on the Mn and Ru ions.
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