Ab initio determination of effective electron–phonon coupling factor in copper

Abstract

The electron temperature Te dependent electron density of states g(ε), Fermi–Dirac distribution f(ε), and electron–phonon spectral function α2F(Ω) are computed as prerequisites before achieving effective electron–phonon coupling factor Ge–ph. The obtained Ge–ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge–ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge–ph from phenomenological treatment. The approach of calculating Ge–ph and its implementation into MD–TTM simulation is applicable to other metals.