I am new to the lattice theory, but I know how to use DFT to calculate the ground-state energy. The ionic crystal material I am working on has complicated lattice structure. It has various kinds of atoms, and sometimes, multiple valence values for the same kind of atoms (e.g., Co3+ and Co2+) can be found in the lattice. It takes a long time to calculate the lattice energy for such complicated structure by using DFT. So I am seeking a semi-empirical method for lattice energy calculation, which only includes few inter-atomic interactions (e.g., the Coulombic interaction, spin-spin correlation, repulsion between electronic cloud, etc.).
Does anybody have any idea about how to include different interactions in the lattice energy calculation?
Dear Sizhe Liu
You can use the softwares PIXEL or CrystalExplorer, for the calculations you are interested in. These softwares have been inspired by the seminal work of A. Gavezzotti and make use of the following energy expression:
E(tot) = E(ele) +E(pol) + E(dis) + E(rep).
They can be used for ionic and organometallic crystals.
You can find more details in the following papers:
Gavezzotti A. J. Phys. Chem. B 2002 106, 4145
Gavezzotti A. J. Phys. Chem. B 2003 107, 2344
Turner M. J. et al. J. Phys. Chem. Lett. 2014, 5 4249
Thanks a lot, Marco. It seems to me that PIXEL or CrystalExplorer calculate lattice energy based on electron density, which is obtained from some other software like Gaussian80. Do you have any idea where I can find a good empirical or semi-empirical method for lattice energy calculation? Marco Saccone
Dear Sizhe,
PIXEL and CE use semi-empirical methods indeed, with the density calculated ab initio (with the desired level of theory, usually DFT or MP2). This density can be usually obtained easily with any quantum chemistry software. The computational cost is not high, and the agreement with much more expensive methods such as full periodic B3LYP-D3/TZP is good. You can find extra details in the following paper:
J. Chem. Theory Comput., 2018, 14 (3), pp 1614–1623
Hope you will find this helpful
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