Figure 2.
Comparison between Computed Band Centers Using Full DFT Calculations and Quickhess Method
(A–D) Comparison for (A) total-phonon band centers, (B) anion-phonon band centers, and (C) the Li-ion band centers. The agreement in the computed Li-ion phonon band centers between full DFT and Quickhess was improved significantly with one additional displacement constructed from the sum of Li-projected eigenvectors shown in (D). The oxides include Li3XO4 (X = P, As, Sb, V), Li2XYO4 (X = Na, Mg, Cd; Y=Si, As, Ge), LiXYO4 (X = Mg, In, Sc, Al, Mn, Ni, Cd; Y = Si, Ge, As, P, V), Li3.25Ge0.25X0.75O4 (X = P, V), Li3.25Ge0.25V0.75O4, Li3V0.25P0.75O4, LiAlO2, Li6HfO7, LiNbO3, Li2SnO3, Li8SnO6, Li4GeO4, and sulfides Li3SbS4(31), Li4XS4 (X = Ge(35), Sn(36)), Li2CdXS4 (X = Si(32), Ge(33)); fluorides: Li2ZrF6(37), LiPF6(38), Li3AlF6(39), LiYF4(40); chlorides: Li2MgCl4(41), LiSnCl3(42), LiCsCl2(43), LiAlCl4(44); bromides: Li2ZnBr4(45); Iodides: Li2ZnI4(46); nitrides: LiPN2(47), Li3BN2(48), LiSi2N3(49), LiSr4(BN2)3(50); hydrides: LiBH4(51), LiAlH4(52); and amides: LiNH2(53). These computed phonon band centers from full DFT were taken from or computed with the same parameters as in previous work (Muy et al., 2018b).