A systematic computational database for one-dimensional materials

If you are using data from this database in your research, please cite the following papers:

Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states

Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen

Phys. Rev. Materials 6, 064202 – Published 29 June 2022

Brief description

The database includes one-dimensional materials with structural, thermodynamic, electronic, magnetic, and optical properties. The materials are studied in bulk as well as as isolated one-dimensional components. Density functional theory (DFT), as implemented in the GPAW electronic structure code, is used to calculate the properties. The Atomic Simulation Recipes (ASR) were used to create the workflow, which was then performed using the MyQueue task management. Below you’ll find the process script as well as a table with the numerical parameters used to calculate the various attributes.

Funding acknowledgements

The C1DB project has received funding from the VILLUM Center for Science of Sustainable Fuels and Chemicals and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program Grant No. 773122 (LIMA) and Grant agreement No. 951786 (NOMAD CoE)

Overview of methods and parameters used

If a parameter is not specified at a given step, its value equals that of the last step where it was specified:

Workflow step(s)

Parameters

Structure and energetics

vacuum = 16 Å; \(k\)-point density = 6.0/Å\(^{-1}\); Fermi smearing = 0.05 eV; PW cutoff = 800 eV; xc functional = PBE, PBE-D3; maximum force = 0.01 eV/Å; maximum stress = 0.002 eV/Å\(^3\)

PBE electronic properties

\(k\)-point density = \(12.0/\mathrm{Å}^{-1}\)

HSE band structure

HSE06@PBE; \(k\)-point density = 8.0/Å\(^{-1}\)

Key-value pairs

Examples

WIP …