An Environment-dependent Semi-Empirical Tight Binding Model Suitable for Electron Transport in Bulk Metals, Metal Alloys, Metallic Interfaces and Metallic Nanostructures I - Model and Validation

摘要

Semi-Empirical Tight Binding (TB) is known to be a scalable and accurateatomistic representation for electron transport for realistically extendednano-scaled semiconductor devices that might contain millions of atoms. In thispaper an environment-aware and transferable TB model suitable for electronicstructure and transport simulations in technologically relevant metals,metallic alloys, metal nanostructures and metallic interface systems isdescribed. Part I of this paper describes the development and validation of thenew TB model. The new model incorporates intra-atomic diagonal and off-diagonal elementsfor implicit self-consistency and greater transferability across bondingenvironments. The dependence of the on-site energies on strain has beenobtained by appealing to the Moments Theorem that links closed electron pathsin the system to energy moments of angular momentum resolved local density ofstates obtained ab-initio. The model matches self-consistent DFT electronicstructure results for bulk FCC metals with and without strain, metallic alloys,metallic interfaces and metallic nanostructures with high accuracy and can beused in predictive electronic structure and transport problems in metallicsystems at realistically extended length scales