Hard and soft materials: Putting consistent van der Waals density functionals to work
Artikel i vetenskaplig tidskrift, 2022

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.

stabillity modeling

ferroelectric polymers

spin vdW-DF

perovskites

range-separated hybrid

stress

Författare

Carl Mikael Frostenson

Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial

Erik Jedvik Granhed

Kungliga Tekniska Högskolan (KTH)

Chalmers, Fysik, Material- och ytteori

Vivekanand Shukla

Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial

P. A. T. Olsson

Malmö universitet

Lunds universitet

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial

Electronic Structure

25161075 (eISSN)

Vol. 4 1 014001

Styrkeområden

Nanovetenskap och nanoteknik

Produktion

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Materialkemi

Annan materialteknik

Nanoteknik

Den kondenserade materiens fysik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Drivkrafter

Innovation och entreprenörskap

DOI

10.1088/2516-1075/ac4468

Mer information

Senast uppdaterat

2022-11-22