jdft_3d-7-7-2018.json (170.14 MB)

jdft_3d.json

Download (170.14 MB)
dataset
posted on 21.07.2018, 19:00 by Kamal Choudhary, https://orcid.org/0000-0001-9737-8074
https://jarvis.nist.gov/

The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.

Funding

NIST

History

Licence

Exports