fig2

Figure 2. Screening for smaller band gaps of TM-LFP. A: Total electronic density of states (DOS) of LFP and Mn-LFP (taking Mn as an example) and projected DOS of Mn s, p and d states in Mn-LFP, where the Fermi levels of LFP and Mn-LFP are shifted to 0 eV. The DOS near the Fermi level mainly consists of Mn d states. B: Valence band maxima, conduction band minima and Fermi levels of all 3d, 4d and 5d TM-doped LFP models. C: Band gaps of LFP and TM-LFP. The light-yellow region denotes TM-doped structures with smaller band gaps and higher electronic conductivity. D: Band gaps of all 3d, 4d and 5d TM-doped LFP models compared with LFP, where the darker the color, the greater the band gaps. LFP: LiFePO₄; TM-LFP: Transition metal-doped LFP.