JARVIS-DFT JARVIS-DFT

Overview (Project is under construction)

This website contains over 2056 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 Please note the data is still unpublished.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

How to use

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.

Citation

If you find the website useful in your research work, please cite MPinterfaces

Acknowledgement

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).

H
Li
Na
K
Rb
Cs
Fr
Be
Mg
Ca
Sr
Ba
Ra
Sc
Y
Ti
Zr
Hf
Rf
V
Nb
Ta
Db
Cr
Mo
W
Sg
Mn
Tc
Re
Bh
Fe
Ru
Os
Hs
Co
Rh
Ir
Mt
Ni
Pd
Pt
Ds
Cu
Ag
Au
Rg
Zn
Cd
Hg
Cn
B
Al
Ga
In
Tl
Uut
C
Si
Ge
Sn
Pb
Uuq
N
P
As
Sb
Bi
Uup
O
S
Se
Te
Po
Uuh
F
Cl
Br
I
At
Uus
He
Ne
Ar
Kr
Xe
Rn
Uuo
La
Ac
Ce
Th
Pr
Pa
Nd
U
Pm
Np
Sm
Pu
Eu
Am
Gd
Cm
Tb
Bk
Dy
Cf
Ho
Es
Er
Fm
Tm
Md
Yb
No
Lu
Lr


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© Copyright 2016, Kamal Choudhary.