Notario Estévez, AlmudenaKozlov, SergeyViñes Solana, FrancescIllas i Riera, Francesc2020-06-172020-06-1720151359-7345https://hdl.handle.net/2445/165969Rational 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.4 p.application/pdfeng(c) Notario Estévez, Almudena et al., 2015Teoria del funcional de densitatEstructura electrònicaMetalls de transicióDensity functionalsElectronic structureTransition metalsinfo:eu-repo/semantics/article6556282020-06-17info:eu-repo/semantics/openAccess