Range-separated hybrid van der Waals density functionals to describe Cu2 O2 -complexes
Journal article, 2024
Van der waals
Density functional theory
Cu-CHA
CuO
Author
Carl Mikael Frostenson
Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems
Yingxin Feng
Chalmers, Physics, Chemical Physics
Per Hyldgaard
Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems
Henrik Grönbeck
Chalmers, Physics, Chemical Physics
Chemical Physics Letters
0009-2614 (ISSN)
Vol. 856 141589Laddningsöverförsel vid gränsytor i mjuka material: en utmaning för icke-lokal täthetsfunktionalteori
Swedish Research Council (VR) (2018-03964), 2019-01-01 -- 2022-12-31.
Subject Categories
Condensed Matter Physics
DOI
10.1016/j.cplett.2024.141589