Development of the Slater-Koster parameterization for Cu-X (X = Cu, O, C, H) within the SCC-DFTB method to improve the accuracy of in-silico investigations of electronic properties
Olga E. Glukhova1,2, Pavel A. Kolesnichenko1; 1Institute of physics, Saratov State University, 410012, Saratov, Russia; 2Institute of Bionic Technology and Engineering, I.M. Sechenov First Moscow State Medical University (Sechenov University), 119991 Moscow, Trubetskay Str. 8, building 2.
Abstract
A new modification of the SCC-DFTB method (Slater-Koster parameter files, or sk-files) has been developed for Cu-X (X = Cu, O, C, H). The electronic part of the existing sk-files was retained, while the repulsive potential was refined using the software package "Tango". The parameterization was based on the following crystal structures: for the Cu–O pair — cubic, orthorhombic, and tetragonal lattices; for Cu–C — orthorhombic lattice; for Cu–H — trigonal and hexagonal lattices; for Cu–Cu — cubic, hexagonal, tetragonal, and monoclinic lattices. The resulting Slater-Koster parameter set within the SCC-DFTB framework demonstrates clear advantages over the previously available ptpb (Periodic Table Baseline Parameter) parameter set [Cui, M., Reuter, K., & Margraf, J. T. (2024). Obtaining Robust Density Functional Tight Binding Parameters for Solids Across the Periodic Table [Data set]. Zenodo.
https://doi.org/10.5281/zenodo.14289468]: improved accuracy in reproducing crystal lattice parameters (interatomic bond lengths and translational vectors), as validated against reliable experimental data, and better agreement between calculated and experimentally observed electrical conductivity. For Cu–C crystals, the error in lattice parameters was reduced from 24.1% to 5.2%; for Cu–Cu, from 30.4% to 1.2%; for Cu–H, from 19.6% to 0.49%; and for Cu–O, from 23.4% to 3.1%. Thus, in certain cases, improvements by a factor of up to 40 were achieved.
Speaker
Pavel A. Kolesnichenko
Saratov State University
Russian Federation
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