Figure 5.

Correlations between Phonon Band Centers and Electronic p-band Centers

(A and B) Correlation between (A) computed total- and (B) anion-phonon band centers from Quickhess with computed anion electronic p-band centers of ∼1,000 compounds. The inset shows the schematic of anion-projected electronic DOS. The anion p-band centers were computed by integrating over the occupied states with respect to the mid-gap indicated by the dashed line. Hydrogen-containing compounds (hydrides, hydroxides, and amides) were excluded due to the particular low mass of hydrogen and the difference in the nature of bonding, which involves the s-orbital instead of p-orbitals.