JARVIS-DFT.xml res-md.xsd (Version 1)

JARVIS-DFT

Resource Type: Collection: RepositoryLocal ID: https://materials.registry.nist.gov/pid/rest/local/nmrr/7DPWA2FXWCGW5T9HO0P4Status: active

Identity

Title: JARVIS-DFT

Providers

Publisher: National Institute of Standards and Technology (NIST)

Creator Name: Kamal Choudhary

Creator Name: Francesca Tavazza

Contact Name: Kamal Choudhary Contact Email Address: kamal.choudhary@nist.gov

Content

Description: 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, but there are DFT calculations with PBE and LDA. JARVIS-DFT includes materials data such as: formation energies, exfoliation/binding energies, electronic bandstructures and density of states, frequency-dependent dielectric functions (OptB88vdW and TBmBJ), elastic constants, finite-size phonon density of states, bandstructures, IR/Raman modes, charge carrier effective masses, thermoelectric properties, magnetic moments and spin-orbit properties. The computed data along with the input files are available at website: https://www.ctcms.nist.gov/~knc6/JVASP.html. There are more than 28000 3D bulk and 630 2D materials in the dataset. Subject: density functional theory, formation energies, exfoliation energies, electronic bandstructures and density of states, frequency-dependent dielectric functions (GGA/METAGGA), elastic constants, finite-size phonon density of states, IR/Raman modes, charge carrier effective masses, thermoelectric properties, magnetic moments, phonon, interatomic potential, optimade Landing Page: https://www.ctcms.nist.gov/~knc6/JVASP.html Reference: Choudhary, K., Kalish, I., Beams, R. et al. High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory. Sci Rep 7, 5179 (2017). https://doi.org/10.1038/s41598-017-05402-0 (pid: https://doi.org/10.1038/s41598-017-05402-0), Choudhary, K., Zhang, Q., Reid, A. et al. Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms. Sci Data 5, 180082 (2018). https://doi.org/10.1038/sdata.2018.82 (pid: https://doi.org/10.1038/sdata.2018.82), Kamal Choudhary, Gowoon Cheon, Evan Reed, Francesca Tavazza, Elastic properties of bulk and low-dimensional materials using van der Waals density functional, Phys. Rev. B 98, 014107, 2018. (pid: https://doi.org/10.1103/PhysRevB.98.014107), Choudhary, K., Garrity, K.F. & Tavazza, F. High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage. Sci Rep 9, 8534 (2019). https://doi.org/10.1038/s41598-019-45028-y (pid: https://doi.org/10.1038/s41598-019-45028-y), Choudhary, K., Garrity, K.F., Jiang, J. et al. Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening. npj Comput Mater 6, 49 (2020). https://doi.org/10.1038/s41524-020-0319-4 (pid: https://doi.org/10.1038/s41524-020-0319-4), Choudhary, K., Ansari, J.N., Mazin, I.I. et al. Density functional theory-based electric field gradient database. Sci Data 7, 362 (2020). https://doi.org/10.1038/s41597-020-00707-8 (pid: https://doi.org/10.1038/s41597-020-00707-8), Choudhary, K., Garrity, K.F., Camp, C. et al. Computational scanning tunneling microscope image database. Sci Data 8, 57 (2021). https://doi.org/10.1038/s41597-021-00824-y (pid: https://doi.org/10.1038/s41597-021-00824-y) (pid: https://doi.org/10.1038/s41598-017-05402-0) (pid: https://doi.org/10.1038/sdata.2018.82) (pid: https://doi.org/10.1103/PhysRevB.98.014107) (pid: https://doi.org/10.1038/s41598-019-45028-y) (pid: https://doi.org/10.1038/s41524-020-0319-4) (pid: https://doi.org/10.1038/s41597-020-00707-8) (pid: https://doi.org/10.1038/s41597-021-00824-y) Primary Audience: research

Role

Type: Collection: Repository

Role

Type: Software

Applicability

Data Origin Simulations: simulations

Material Type Ceramics: ceramics

Material Type Ceramics: ceramics: oxides

Material Type Metals_and_alloys: metals and alloys

Material Type Semiconductors: semiconductors

Structural Feature Morphologies: morphologies: two-dimensional

Structural Feature Phases: phases: crystalline

Computational Method Density_functional_theory_or_electronic_structure: density functional theory or electronic structure

Computational Method Molecular_dynamics: molecular dynamics

Compute Scale Electronic: electronic

Compute Scale Nanoscale: atomic scale (nanoscale)

Access

Policy Restriction: public

Method Access URL: https://github.com/usnistgov/jarvis

Details Type: Software

Details Type: Service: API Details Base URL: https://jarvis.nist.gov/optimade/jarvisdft