Using compound electronegativity

One property that is often used in high-throughput screening where band alignment is important is the compound electronegativity. Ginley and Butler showed how the simple geometric mean of the electronegitivities of a compound could be used to predict flat band potential. smact has a built in function to calculate this property for a given composition.

import smact.properties

allowed_combinations = [(["H", "O"], [2, 1]), (["Ba", "Ti", "O"], [1, 1, 3])]

compound_electronegs = [smact.properties.compound_electroneg(elements=a[0], stoichs=a[1]) for a in allowed_combinations]

print(compound_electronegs)

[7.295419353970365, 5.2443464083242155]