Computational Data for "The Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH₃NH₃)₂KGdCl₆ and (CH₃NH₃)₂KYCl₆"
Description
This repository contains the data from the computational work done in the paper. The data provide enough information to reproduce the results shown in the paper.
Format
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. Taken from: https://www.vasp.at/index.php/about-vasp/59-about-vasp
Keywords
DFT, Perovskites, Rare-Earth
Relationships
Sponsorship
Cambridge Overseas Trust China Scholarship Council Agency for Science, Technology and Research, Singapore Ras Al Khaimah Center for Advanced Materials EPSRC Grant No. EP/P022596/1
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.13320
Rights
Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/
Except where otherwise noted, this item's licence is described as Attribution 4.0 International