Atomic basis sets for first-principles studies of Si nanowires

Article ID	Journal	Published Year	Pages	File Type
5394599	Computational and Theoretical Chemistry	2012	8 Pages	PDF

Abstract

âº DFT benchmarks using numerical atomic orbitals for Si nanowire properties. âº Optimised double zeta polarised basis set offers relatively converged results. âº Inclusion of d-polarization functions is crucial for correct results. âº Transferable optimised NAOs can be used in realistic device simulations. âº Conductivity is more sensitive to the basis sets than mean-free-path estimates.

Keywords

electronic structure Silicon nanowires Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

Preview

Atomic basis sets for first-principles studies of Si nanowires

Authors

Dimpy Sharma, Hadi Hassanian Arefi, Giorgos Fagas,