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
- Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)
- Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)
Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.
- OSTI ID:
- 22271171
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
77 NANOSCIENCE AND NANOTECHNOLOGY
ALLOYS
ANGULAR MOMENTUM
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
ELECTRONS
FCC LATTICES
INTERFACES
METALS
NANOSTRUCTURES
SEMICONDUCTOR DEVICES
STRAINS