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Slater-Koster development of Cu-X (X = Cu, O, C, H) parametrization within SCC DFTB method for the improvement of in silico quality of the electronic properties studies
Russian version
Kolesnichenko P.A.1, Glukhova O.E.1
1Saratov State University, Saratov, Russia
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A new modification of the Self-Consistent Charge Density Functional Tight Binding (SCC DFTB, sk-files) method has been developed for Cu-X (X = Cu, O, C, H). The electronic part of the sk files was taken as a basis and the repulsive part was improved using "Tango" software package. The following crystal structures were used for a pair of Cu-O atoms with cubic, orthorhombic, and tetragonal syngony, for Cu-C with orthorhombic syngony, for Cu-H with trigonal and hexagonal syngony, and for Cu-Cu with cubic, hexagonal, tetragonal, and monoclinic syngony. The obtained set of Slater-Koster basis functions within SCC DFTB method demonstrates clear advantages over the well-known set ptpb (Periodic Table Baseline Parameter): more accurate reproducibility of the metric parameters of the crystal lattice (lengths of interatomic bonds and translation vectors) - based on comparison with reliable data from experimental studies; consistency of the calculated crystal conductivity with experimental data. Based on the Root Mean Square Deviation (RMSD) for the crystals of Cu-C atomic pair deviation the error of the lattice metric parameters was reduced in 3.9 times, for the pair of atoms Cu-Cu it was reduced in 38 times, and for Cu-H in 36 times, for Cu-O in 6.5 times. Thus, in some cases, it was possible to achieve an improvement of ten times. Keywords: SCC DFTB, Cu-X (X = Cu, O, C, H), electron transport, Slater-Koster (sk-files) parameters.
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