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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Authors
  Deng, Zeyu
Kieslich, Gregor
  Bristowe, Paul
Cheetham, Anthony
Sun, Shijing
Publication Date
2018-09-17
Type
Dataset
Metadata
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Citation
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
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, Guanidinium, Low Dimensional Perovskites
Relationships
Publication Reference: https://doi.org/10.1063/1.5046404https://www.repository.cam.ac.uk/handle/1810/280099
Sponsorship
Ras Al Khaimah Center for Advanced Materials, DFG (KI1870), Cambridge Overseas Trust, China Scholarship Council, EPSRC Grant No. EP/P022596/1
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.26381, https://doi.org/10.17863/CAM.26381, https://doi.org/10.17863/CAM.26381
Rights
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/
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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)