Published: 23-11-2018| Version 1 | DOI: 10.17632/3s9nmvhvhm.1
Jing Xu


The data is of 2D materials piezoelectricity properties .


Steps to reproduce

Based on the first-principles density functional theory (DFT). By using the VASP with a plane wave basis set to calculate the structural optimization relaxation and elastic constants and piezoelectric tensors of two-dimensional monolayer materials. Employ the generalized gradient approximation (GGA) within the Perdew Burke Ernzerhof (PBE) to treat the exchange-correlation functional, and cutoff energy of 450ev, Brillouin zone sampling was done using Monkhorst-Pack. The convergence criteria for electronic is 10-6eV . The thickness z of the vacuum layer is set to 20Å . The Berry-phase approximation method is applied to calculate the polarization