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Hard and soft materials: putting consistent van der Waals density functionals to work
Chalmers Univ Technol, Dept Microtechnol & Nanosci MC2, SE-41296 Gothenburg, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden..
Chalmers Univ Technol, Dept Microtechnol & Nanosci MC2, SE-41296 Gothenburg, Sweden..
Malmö Univ, Mat Sci & Appl Math, SE-20506 Malmö, Sweden.;Lund Univ, Div Mech, Box 118, SE-22100 Lund, Sweden..
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2022 (English)In: Electronic Structure, E-ISSN 2516-1075, Vol. 4, no 1, article id 014001Article in journal (Refereed) Published
Abstract [en]

We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals density functional (vdW-DF) method (Hyldgaard et al (2020 1. Phys.: Condens. Matter 32 393001)). Use of this chain of nonempirical XC functionals allows us to map when the inclusion of truly nonlocal exchange and of truly nonlocal correlation is important. Here we begin the mapping by addressing hard and soft material challenges: magnetic elements, perovskites, and biomolecular problems. We also predict the structure and polarization for a ferroelectric polymer. To facilitate this work and future broader explorations, we present a stress formulation for spin vdW-DF and illustrate the use of a simple stability-modeling scheme. The modeling supplements density functional theory (DFT) (with a specific XC functional) by asserting whether the finding of a soft mode (an imaginary-frequency vibrational mode, ubiquitous in perovskites and soft matter) implies an actual DFT-based prediction of a low-temperature transformation.

Place, publisher, year, edition, pages
IOP Publishing , 2022. Vol. 4, no 1, article id 014001
Keywords [en]
range-separated hybrid, spin vdW-DF, stress, stability modeling, perovskites, ferroelectric polymers
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-310998DOI: 10.1088/2516-1075/ac4468ISI: 000775157800001Scopus ID: 2-s2.0-85123706580OAI: oai:DiVA.org:kth-310998DiVA, id: diva2:1652983
Note

QC 20220420

Available from: 2022-04-20 Created: 2022-04-20 Last updated: 2022-09-30Bibliographically approved

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Granhed, Erik Jedvik

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