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Hard and soft mater...
Hard and soft materials: Putting consistent van der Waals density functionals to work
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- Frostenson, Carl Mikael, 1992 (författare)
- Chalmers University of Technology
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- Jedvik Granhed, Erik, 1979 (författare)
- KTH Royal Institute of Technology,KTH,Materialvetenskap,Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.,KTH Royal Institute of Technology ; Chalmers University of Technology,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH),Chalmers tekniska högskola,Chalmers University of Technology
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- Shukla, Vivekanand, 1988 (författare)
- Chalmers University of Technology
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- Olsson, Pär A T, 1981- (författare)
- Malmö University,Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Division of Mechanics, Lund University,Malmö university,Lunds universitet,Lund University,Mekanik,Institutionen för maskinvetenskaper,Institutioner vid LTH,Lunds Tekniska Högskola,Mechanics,Department of Mechanical Engineering Sciences,Departments at LTH,Faculty of Engineering, LTH
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- Schröder, Elsebeth, 1966 (författare)
- Chalmers University of Technology
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- Hyldgaard, Per, 1964 (författare)
- Chalmers University of Technology
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(creator_code:org_t)
- 2022-01-12
- 2022
- Engelska.
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Ingår i: Electronic Structure. - : IOP Publishing. - 2516-1075. ; 4:1
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Abstract
Ämnesord
Stäng
- 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 derWaals density functional (vdW-DF) method (Hyldgaard et al (2020 J. 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- stabillity modeling
- ferroelectric polymers
- spin vdW-DF
- perovskites
- range-separated hybrid
- stress
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- ref (ämneskategori)
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