The database contains structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 4000 two-dimensional (2D) materials distributed over more than 40 different crystal structures. The properties are calculated by density functional theory (DFT) and many-body perturbation theory ( and the Bethe- Salpeter Equation for around 300 materials) as implemented in the GPAW electronic structure code. The workflow was constructed using the Atomic Simulation Recipes (ASR) and executed with the MyQueue task manager. The workflow script and a table with the numerical settings employed for the calculation of the different properties are provided below.
M. N. Gjerding, A. Taghizadeh, A. Rasmussen, S. Ali, F. Bertoldo, T. Deilmann, U. P. Holguin, N. R. Knøsgaard, M. Kruse, A. H. Larsen, S. Manti, T. G. Pedersen, T. Skovhus, M. K. Svendsen, J. J. Mortensen, T. Olsen, K. S. Thygesen 2D Materials 8, 044002 (2021)
structural, thermodynamic, elastic, electronic, magnetic,
Curator: laiwei.cool@gmail.com