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A First Principle Study of Electronic Structure and Site Occupancy of Cation doped LiFePO4 Cathode Material

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Figure

Figure 1.  1×1×2 supercell crystal structure of a) pristine LiFePO4, b) V4+ doped at Fe sites creates a Fe vacancy, c) Co2+ doped at Li sites creates a Li vacancy, and d) 1×2×2 supercell crystal structure of V3+ at Fe sites creates a Fe vacancy
Table 1. The lattice parameter a, b, c and the volume (V) of Mn+ (n=1~6) doped at the Fe site and Li site of LiFePO4
Fig. 3. From Fig. 2(a), it can be seen that for the pure LiFePO4, the calculated bandgap is 0.74 eV,
Figure 2. Partial density of states (PDOS) in a window of ±5 eV around the Fermi level where the Fe site was doped with (a) pure, (b) V3+, (c) Mn2+, (d) Zr4+, (e) Mg2+, (f) Nb5+, (g) Cr3+, or (h) Mo6+
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