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 center, and Hilbert transform highest peak descriptors are unaffected by self-interaction, while poor treatment of static correlation by hybrids functionals leads to an unbalanced description. Thus descriptors have a general validity unbiased by a specific computational method.