JARVIS-DFT33, originally compiled as a database for functional materials, with a focus on the discovery of novel two-dimensional systems, also employs the DFT-based VASP software to perform a variety of material property calculations. As opposed to the Materials Project, JARVIS-DFT employs the ...
will show that the intrinsic DFT errors and the finite-size errors fortuitously cancel for a number of important defects, rendering the early results more reliable than might have been expected. We will review how the application of first-principles techniques has changed the understanding of native...
- 《Review of Modern Physics》 被引量: 235发表: 2014年 Density-functional calculations of defect formation energies using supercell methods: Defects in diamond Using the DFT supercell method, the BZ sampling error in the formation energy and atomic structure are investigated for vacancy and ...
forward. Calculations based on DFT-LDA or DFT-GGA suf- fer from the well known band-gap error. In the case of ZnO, the calculated band gap using LDAis only 0.8 eV, compared to the experimental value of 3.4 eV. This error leads to large ...