Exact exchange-correlation potential of a ionic Hubbard model with a free surface

We use Lanczos exact diagonalization to compute the exact exchange-correlation (xc) potential of a Hubbard chain with large binding energy ("the bulk") followed by a chain with zero binding energy ("the vacuum"). Several results of density functional theory in the continuum (sometimes controversial) are verified in the lattice. In particular we show explicitly that the fundamental gap is given by the gap in the Kohn-Sham spectrum plus a contribution due to the jump of the xc-potential when a particle is added. The presence of a staggered potential and a nearest-neighbor interaction V allows to simulate a ionic solid. We show that in the ionic regime in the small hopping amplitude limit the xc-contribution to the gap equals V, while in the Mott regime it is determined by the Hubbard U interaction. In addition we show that correlations generates a new potential barrier at the surface

Testing density-functional approximations on a lattice and the applicability of the related Hohenberg-Kohn-like theorem

We present a metric-space approach to quantify the performance of approximations in lattice density-functional theory for interacting many-body systems and to explore the regimes where the Hohenberg-Kohn-type theorem on fermionic lattices is applicable. This theorem demonstrates the existence of one-to-one mappings between particle densities, wave functions and external potentials. We then focus on these quantities, and quantify how far apart in metric space the approximated and exact ones are. We apply our method to the one-dimensional Hubbard model for different types of external potentials, and assess the regimes where it is applicable to one of the most used approximations in density-functional theory, the local density approximation (LDA). We find that the potential distance may have a very different behaviour from the density and wave function distances, in some cases even providing the wrong assessments of the LDA performance trends. We attribute this to the systems reaching behaviours which are borderline for the applicability of the one-to-one correspondence between density and external potential. On the contrary the wave function and density distances behave similarly and are always sensitive to system variations. Our metric-based method correctly predicts the regimes where the LDA performs fairly well and the regimes where it fails. This suggests that our method could be a practical tool for testing the efficiency of density-functional approximations

First-principles quantum transport modeling of spin-transfer and spin-orbit torques in magnetic multilayers

We review a unified approach for computing: (i) spin-transfer torque in magnetic trilayers like spin-valves and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces; and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled-material, where injected charge current flows parallel to the interface. Our approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green's functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. We provide illustrative examples by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin-valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations; as well as spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide.Comment: 22 pages, 9 figures, PDFLaTeX; prepared for Springer Handbook of Materials Modeling, Volume 2 Applications: Current and Emerging Material

Electronic excitation in H+-C-60 collisions: Evaporation and ionization

Opitz J, Lebius H, Tomita S, et al. Electronic excitation in H+-C-60 collisions: Evaporation and ionization. Physical Review A. 2000;62(2): 022705.We have studied energy transfer, fragmentation and ionization in collisions between protons and C-60 molecules. The collision energy is varied between 1 and 300 keV and we thus cover a velocity range from 0.2 to 3.5 atomic units. The distributions of intact and fragmented C-60 ions have been measured by means of time-of-flight mass spectrometry using pulsed beams or emitted electrons to clock the collision events. The processes leading to multiple ionization and evaporation of neutral dimers are analyzed as functions of the projectile velocity. In contrast to recent findings for He+-C-60 collisions by Schlatholter et al., our results show that the cross sections for ionization and evaporation first increase with velocity, have maxims at around 1-2 a.u., and decrease again for higher velocities. This velocity dependence closely resembles the one for the electronic stopping power indicating that electronic excitations are the main means of energy transfer to C-60 and that this energy is rapidly distributed among the vibrational degrees of freedom. This conclusion is supported by Monte Carlo calculations of nuclear and electronic energy loss for protons passing through and closely outside the C-60 cage

Differential electron emission from polycyclic aromatic hydrocarbon molecules under fast ion impact

Interaction between polycyclic aromatic hydrocarbon (PAH) molecule and energetic ion is a subject of interest in different areas of modern physics. Here, we present measurements of energy and angular distributions of absolute double differential electron emission cross section for coronene (C24H12) and fluorene (C13H10) molecules under fast bare oxygen ion impact. For coronene, the angular distributions of the low energy electrons are quite different from that of simpler targets like Ne or CH4, which is not the case for fluorene. The behaviour of the higher electron energy distributions for both the targets are similar to that for simple targets. In case of coronene, a clear signature of plasmon resonance is observed in the analysis of forward-backward angular asymmetry of low energy electron emission. For fluorene, such signature is not identified probably due to lower oscillator strength of plasmon compared to the coronene. The theoretical calculation based on the first-order Born approximation with correct boundary conditions (CB1), in general, reproduced the experimental observations qualitatively, for both the molecules, except in the low energy region for coronene, which again indicates the role of collective excitation. Single differential and total cross sections are also deduced. An overall comparative study is presented