This website contains over 2004 density functional theory calculation (38597 sub-calculations) data for pure elements, 2D, solar cell and thermoelectric materials. For 2D materials, bulk and 1 layer material properties are compared right now with three different exchange-correlation functional-LDA, PBE and PBEBO (else only PBEBO is used). The PBEBO (or optB88) generally works well for 2D materials. If data shows 'na', it implies the calculation hasn't completed yet. Please note the data is still unpublished. Please learn about the assumptions used during calculations and use the data at your own risk ! NIST Disclaimer
Enter element A, A-B, A-B-C in the Search box and click search or click A, A+B, A+B+C in the periodic table and then click search. To refresh a selection press Refresh button. After element(s) selection, click on JVASP-# to get detailed results.
If you find the website useful in your research work, please cite MPinterfaces
Francesca Tavazza (NIST), Carelyn E. Campbell (NIST), Arunima Singh (NIST), Lidia Carvalho Gomes (NUS), Tao Liang (PSU), Richard G. Hennig (UF), Atsushi Togo (KU), James Warren (NIST), Kristin Persson (LBNL), Kiran Mathew (LBNL).
© Copyright 2016, Kamal Choudhary.