Computational Data for "The Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH₃NH₃)₂KGdCl₆ and (CH₃NH₃)₂KYCl₆"
Repository URI
Repository DOI
Change log
Authors
Wei, F
Wu, Y
Sun, S
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.
Version
Software / Usage instructions
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
Publisher
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