Article (Scientific journals)
From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys
Romero, Aldo; Verstraete, Matthieu
2018In European Physical Journal B -- Condensed Matter, 91 (8)
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Keywords :
Binary alloys; Design for testability; Electronic structure; Iron alloys; Ladders; Local density approximation; Magnetic materials; Magnetic moments; Electronic gap; Exchange-correlation functionals; Ferromagnetic and anti-ferromagnetic; Formation energies; Industry standards; Magnetic alloy; Magnetic system; Strongly correlated materials; Crystal structure
Abstract :
[en] Magnetic systems represent an important challenge for electronic structure methods, in particular Density Functional Theory (DFT), which uses a single determinant wavefunction. To assess the predictions obtained by DFT in this type of materials, we benchmark different exchange correlation functionals with respect to each other, and with respect to available experimental data, on two families of binary iron alloys which are metallic and magnetic. We climb three rungs in Jacob’s ladder of DFT (i) the local density approximation, (ii) the industry standard approximation due to Perdew, Burke and Ernzerhof, and the revised version for solids, PBEsol (iii) and finally a very accurate meta-GGA functional SCAN, which corresponds to the third rung. More than 350 structures in ferromagnetic and antiferromagnetic configurations were considered. We compare the Convex Hull, the calculated magnetic moment, crystal structure, formation energy and electronic gap if present. We conclude that none of the functionals work in all conditions: whereas PBE and PBEsol can give a fair description of the crystal structure and the energetics, SCAN strongly overestimates the formation energy – giving values which are at least twice as large as PBE (and experiment). Magnetic moments are better predicted by PBE as well. Our results show that magnetic and strongly correlated materials are a tough litmus test for DFT, and that they represent the next frontier in the development of a truly universal exchange correlation functionals. © 2018, EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature.
Research center :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Romero, Aldo ;  Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Verstraete, Matthieu  ;  Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys
Publication date :
2018
Journal title :
European Physical Journal B -- Condensed Matter
ISSN :
1434-6028
eISSN :
1434-6036
Publisher :
Springer Heidelberg
Volume :
91
Issue :
8
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
Fédération Wallonie Bruxelles. Fonds de la Recherche Scientifique - F.R.S.-FNRS
CÉCI - Consortium des Équipements de Calcul Intensif [BE]
Tier-1 zenobe region wallone
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