Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering

We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying high current through an contact creates strong electronic nonequilibrium that excites vibrational modes by virtue of the electron-vibration coupling. Using density-functional theory (DFT) combination with Landauer-B\"uttiker for phase-coherent transport, expressed terms Green's functions (NEGFs), we study current-induced forces arising from this and determine those which couple most strongly to system. For single-atom lead (Pb) contacts show specific candidates bistable switches, consisting two similar atomic configurations differing electric conductance. identify induce transition between these configurations. Our results reveal possible origin excitation vibrations inelastic electron scattering underline power combined DFT-NEGF approach statistical mechanics analysis Langevin equation overcome timescale gap motion rare events, allowing efficient exploration contacts' configurational phase space.