Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/165969
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: https://doi.org/10.1039/c4cc10427g |
It is part of: | Chemical Communications, 2015, vol. 51, p. 5602-5605 |
URI: | http://hdl.handle.net/2445/165969 |
Related resource: | https://doi.org/10.1039/c4cc10427g |
ISSN: | 1359-7345 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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655628.pdf | 1.29 MB | Adobe PDF | View/Open |
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