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Register a new userNeutralization dynamics of slow highly charged ions passing through graphene nanoflakes--an embedding self-energy approach
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We study the time-dependent neutralization of a slow highly charged ion that penetrates a hexagonal hollow-centred graphene nanoflake. To compute the ultrafast charge transfer dynamics, we apply an effective Hubbard nanocluster model and use the method of nonequilibrium Green functions (NEGF) in conjunction with an embedding self-energy scheme which allows one to follow the temporal changes of the number of electrons in the nanoflake. We perform extensive simulations of the charge transfer dynamics for a broad range of ion charge states and impact velocities. The results are used to put forward a simple semi-analytical model of the neutralization dynamics that is in very good agreement with transmission experiments, in which highly charged xenon ions pass through sheets of single-layer graphene.
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A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperature. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order and T-matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectiles kinetic energy (stopping power), the electron density, the double occupancy and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab-initio simulations for particle irradiation of single-layer graphene.
We present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of freedom and configuration interactions solver for handing the strongly correlated degrees. On a series of molecular examples, for which the exact results are known within a given basis, we demonstrate that SEET(CI/GW) is a systematically improvable and well controlled method capable of giving accurate results and well behaved causal self-energies and Greens functions. We compare the theoretical framework of SEET(CI/GW) to that of GW+DMFT and comment on differences between these to approaches that aim to treat both strongly and weakly correlated simultaneously.
Remaining within the pure hydrodynamic approach, we formulate a self-consistent model for simulating the dynamic behavior of matter passing through metastable states in the two-phase liquid-vapor region of the phase diagram. The model is based on the local criterion of explosive boiling, derived by applying the theory of homogeneous bubble nucleation in superheated liquids. Practical application of the proposed model is illustrated with hydrodynamic simulations of a volumetrically uniformly heated planar layer of fused silica SiO2. Implications for experimentally measurable quantities are briefly discussed. A newly developed equation of state, based on the well known QEOS model and capable of handling homogeneous mixtures of elements, was used in the numerical simulations.
We investigated the impact of surface oxygen on the ion yield for He$^+$ ions scattered from different single crystalline surfaces in low-energy ion scattering. Initially clean Al(111) and Ta(111) were exposed to molecular oxygen and ion spectra for different oxidation stages and different primary energies were recorded. A comparison of ion yields normalized to the differential scattering cross section as well as experimental factors allows obtaining information about the influence of oxygen on charge exchange processes. The decrease in the ion yield of both metals with exposure cannot be explained by different surface coverages exclusively, but requires the neutralization efficiency to be dependent on the chemical structure of the surface. For Ta, additionally, a different energy dependency of the ion yield obtained in the metal and oxide occurs. The ion yield for O shows in both surfaces a significantly weaker energy dependency than the investigated metals.
A detailed-level collisional-radiative model for the M1 transition spectrum of the Ca-like W$^{54+}$ ion as observed in an electron beam ion trap (EBIT) was constructed based on atomic data calculated by the relativistic configuration interaction method and distorted wave theory. The present calculated transition energy, rate and intensity of W$^{54+}$ M1 transitions are compared with previous theoretical and experimental values. The results are in reasonable agreement with the available experimental and theoretical data. The synthetic spectrum explained the EBIT spectrum in the 12-20 nm region, while a new possibly strong transition has been predicted to be observable with an appropriate electron beam energy. The present work provides accurate atomic data that may be used in plasma diagnostics applications.
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