Creation of Slater-Koster tables for transition metals using the example of copper oxide.
Pavel A. Kolesnichenko1, Olga E. Glukhova1; 1Saratov State University, Saratov, Russia
Abstract
This paper describe the method of calculating a new Slater-Koster tables for CuO crystal which make a better accuracy to SCC DFTB calculation in "DFTB+" program compared with DFT method. The study of electronic parameters (Slater-Koster tables) was carried out in the software packages "Hotcent" and "Tango". CuO nanoscale with cubic structure (symmetry group Fm3m) was chosen as the object of research. At the first stage, the electronic configurations of the studied pairs of atoms were constructed using the "Hotcent" program. Then, at the second stage, the "Tango" software package contained repulsion potentials (in the form of splines) for them. The result of the study was the Slater-Koster tables for the studied pairs of atoms. The reliability of the results was confirmed by comparing the results of the DFTB method with the desired parameters and the ab initio DFT method.
Speaker
Pavel A. Kolesnichenko
Saratov State University
Russia
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