Comparative Study of Time-Dependent and Scattering-State Ab Initio Calculations for Field Emission

Abstract

We perform time-dependent (TD) and scattering-state (SS) ab-inito calculations for simulating the field emission (FE) of Na surfaces to explore the applicability of the two schemes. The amplitude of emission current is evaluated more reliably by SS than TD methods, because the former treats the steady-state electron tunneling faithfully but the latter utilizes transient electron dynamics. In contrast with the evaluation of current amplitude, the TD method is more suitable than the SS one for revealing the electronic-state origin of FE, because the TD method can directly determine the time evolution of all wave functions caused by an electric field. Thus, the TD and SS methods are found to play a complementary role in the FE study. [DOI: 10.1380/ejssnt.2005.457]