Please use this identifier to cite or link to this item:
Title: Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange
Author: Notario Estévez, Almudena
Kozlov, Sergey
Viñes Solana, Francesc
Illas i Riera, Francesc
Keywords: Teoria del funcional de densitat
Estructura electrònica
Metalls de transició
Density functionals
Electronic structure
Transition metals
Issue Date: 2015
Publisher: Royal Society of Chemistry
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.
Note: Versió postprint del document publicat a:
It is part of: Chemical Communications, 2015, vol. 51, p. 5602-5605
Related resource:
ISSN: 1359-7345
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:
File Description SizeFormat 
655628.pdf1.29 MBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.