First-principles calculation of the electron dynamics in crystalline SiO

Otobe, Tomohito; Yabana, Kazuhiro*; Iwata, Junichi*

Journal of Physics; Condensed Matter, 21(6), p.064224_1 - 064224_5, 2009/02

https://doi.org/10.1088/0953-8984/21/6/064224

We present the first-principles description for electron dynamics in crystalline SiO induced by a spatially uniform external electric field. We rely upon the time-dependent density-functional theory with the adiabatic local-density approximation and a real-space and real-time method is employed to solve the time-dependent Kohn-Sham equation. The calculations are achieved for both weak and intense regimes. The response to the weak field provides us with the information on dielectric function, while the response to the intense field shows optical dielectric breakdown. We discuss the critical threshold for the dielectric breakdown of crystalline SiO, in comparison with the results for diamond.

Hybrid method combining atomic model and continuum

Kim, G.; Senda, Yasuhiro*

no journal, ,