Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree–Fock exchange

Abstract

Rational design of improved transition metal based materials mostly relies on their electronic structure descriptors, typically estimated by density functional theory and so unduly affected by self-interaction or static correlation errors. Here we show for all 30 transition metals that original or width-corrected d-band centers, and Hilbert transform highest peak descriptors are unaffected by self-interaction, while poor treatment of static correlation by hybrid functionals leads to an unbalanced description. Thus, descriptors have a general validity unbiased by a specific computational method.