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Summary

JARVIS-DFT is a density functional theory calculation database for 2D materials, solar cells and thermoelectrics. At present, the database consists of 873 DFT calculations (>25000 sub-calculations) for energetics, structural properties (computational X-ray diffraction, radial distribution function), electronic properties (density of states, band-structure), elastic properties (modulus of elasticity, associated phonon, its representation and visualization) , optical properties (dielectric function, absorption spectra, refractive index) and thermoelectric properties (Seebeck coefficient, ZT-factor, effective mass of charge-carriers). All the calculations were done with VASP software. Some of the key-features for JARVIS-DFT is: we used the vDW-DF functional, which works better for 2D materials than PBE or other commonly used functionals, the database contains both 2D-layered and 2D-bulk structure data (for comparison) and we used a tighter DFT convergence criteria than other databases. All the data is publicly available with an easy web-interface. To enhance data-reproducibility input files for calculations are provided. JARVIS-DFT was made with custom-modification of the publicly available Pymatgen, Phonopy and ASE tools. We greatly appreciate these tools. Various assumptions used during calculations are discussed on the webpages.

Description

Methodology:

  1. Crystal structure: Crustal structures were obtained from publicly available DFT-repositories such as Materials Project, AFLOW and OQMD based on criteria for 2D materials. Single-layer counterparts were created manually from these structures.
  2. High-throughput calculations: We compute optimized energy cut-off and K-point sampling within tolerance of 0.001 eV. After that full ionic and electronic relaxation were carried out. After relaxation properties such as elastic calculations, optical properties and band-structures were calculated in next set of calculations.  Automatic error-checking and error-correction features were included in JARVIS-DFT.
  3. User-interface: MongoDB for all the calculation data were prepared and then an interactive periodic table was constructed for all the calculations. We also provide materials project, AFLOW and ICSD links wherever applicable.

jarvis-mgi.pdf

jarvis-dft_handout-final.pdf

jarvis-dft_1_31_2017.pdf

Major Accomplishments

 

 

 

 

 

 

Created October 24, 2017, Updated April 4, 2019