First-Principles Study of Order-Disorder Transitions in Pseudobinary Clathrates
Journal article, 2021
Author
Joakim Brorsson
Chalmers, Chemistry and Chemical Engineering, Applied Chemistry
Anders Palmqvist
Chalmers, Chemistry and Chemical Engineering, Applied Chemistry
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Journal of Physical Chemistry C
1932-7447 (ISSN) 1932-7455 (eISSN)
Vol. 125 41 22817-22826Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Swedish Research Council (VR) (2018-06482), 2018-11-01 -- 2020-12-31.
Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations
Swedish Research Council (VR) (2020-04935), 2020-12-01 -- 2024-11-30.
Subject Categories
Other Engineering and Technologies not elsewhere specified
Theoretical Chemistry
Condensed Matter Physics
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
DOI
10.1021/acs.jpcc.1c06638