This repository contains scripts and computational data used in the preparation of the following article:
H. P. Rodenburg, A. Mutschke, L. Ngamwongwan, V. Gulino, V. Kyriakou, N. Kunkel, N. Artrith, and P. Ngene, "Mixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH4," Solid State Ionics 403 (2023) 116384 https://doi.org/10.1016/j.ssi.2023.116384
Please cite this reference if you make use of any parts of the source code or the density-functional theory (DFT) database.
All raw data (DFT input and output files) can be obtained from the Materials Cloud repository at https://doi.org/XXX (2023)
Contact: Nong Artrith n.artrith@uu.nl