Computational Data for "Octahedral Connectivity and its Role in Determining the Phase Stabilities and Electronic Structures of Low-Dimensional, Perovskite-Related Iodoplumbates"
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Deng, Z., Kieslich, G., Bristowe, P., Cheetham, A., & Sun, S. (2018). Computational Data for "Octahedral Connectivity and its Role in Determining the Phase Stabilities and Electronic Structures of Low-Dimensional, Perovskite-Related Iodoplumbates" [Dataset]. https://doi.org/10.17863/CAM.26381
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.
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
DFT, Perovskites, Guanidinium, Low Dimensional Perovskites
Publication Reference: https://doi.org/10.1063/1.5046404https://www.repository.cam.ac.uk/handle/1810/280099
Ras Al Khaimah Center for Advanced Materials, DFG (KI1870), Cambridge Overseas Trust, China Scholarship Council, EPSRC Grant No. EP/P022596/1
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/