Hard and soft materials: Putting consistent van der Waals density functionals to work
Journal article, 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

Author

Carl Mikael Frostenson

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Erik Jedvik Granhed

Royal Institute of Technology (KTH)

Chalmers, Physics, Materials and Surface Theory

Vivekanand Shukla

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

P. A. T. Olsson

Malmö university

Lund University

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Electronic Structure

25161075 (eISSN)

Vol. 4 1 014001

Areas of Advance

Nanoscience and Nanotechnology

Production

Materials Science

Subject Categories

Physical Chemistry

Materials Chemistry

Other Materials Engineering

Nano Technology

Condensed Matter Physics

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Driving Forces

Innovation and entrepreneurship

DOI

10.1088/2516-1075/ac4468

More information

Latest update

11/22/2022