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Volumn 92, Issue 20, 2015, Pages

Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces

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EID: 84949656553     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.92.201411     Document Type: Article
Times cited : (85)

References (39)
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    • The Ag(111) surface is represented by five-layer slabs separated by (Equation presented) Å of vacuum and (Equation presented) lateral periodicity. For Fe(110), we use four-layer slabs, (Equation presented) Å, and (Equation presented) periodic cells. We take projector augmented wave (PAW) potentials to describe the ion cores [35] and the generalized gradient approximation for the exchange and correlation functional in the PW91 [36] (RPBE [37]) formulation for N/Ag(111) (Equation presented). For the plane-wave basis [38], we use an energy cutoff of 400 eV and a (Equation presented) ((Equation presented)) Monkhorst-Pack mesh [39] for N/Ag(111) (Equation presented)
    • The Ag(111) surface is represented by five-layer slabs separated by (Equation presented) Å of vacuum and (Equation presented) lateral periodicity. For Fe(110), we use four-layer slabs, (Equation presented) Å, and (Equation presented) periodic cells. We take projector augmented wave (PAW) potentials to describe the ion cores [35] and the generalized gradient approximation for the exchange and correlation functional in the PW91 [36] (RPBE [37]) formulation for N/Ag(111) (Equation presented). For the plane-wave basis [38], we use an energy cutoff of 400 eV and a (Equation presented) ((Equation presented)) Monkhorst-Pack mesh [39] for N/Ag(111) (Equation presented).
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