Electron terms and resonant charge exchange involving oxygen atoms and ions

The electron terms are constructed for oxygen dimer ions at large ion-atom distances taking into account a certain scheme of summation of electron momenta on the basis of a hierarchy of various ion-atom interactions. Because the number of interaction types exceeds that in the Hund scheme, a realistic hierarchy of interactions and corresponding quantum numbers of the diatomic ion are outside the Hund coupling scheme. Electron terms are evaluated for the oxygen dimer ion in the case where the ground and first excited states of an atom and an ion belong to the respective valence electron shells p⁴ and p³ and correspond to the range of separations that determine the cross sections of resonant charge exchange in plasma. These electron terms allow us to calculate the partial and average cross sections for resonant charge exchange involving an oxygen ion and atom in the ground and first excited states in the range of collision energies of interest for oxygen plasmas. The specific features of electron terms of the oxygen ion dimer and the cross section of electron transfer are analyzed.     

Moment coupling in the interaction of atoms and their ions with a 3<Emphasis Type="Italic">d</Emphasis>-electron shell

The moment coupling of an interacting ion and an atom with a 3d-electron shell is analyzed for the ground state of identical atoms and ions where resonant charge exchange proceeds with transition of a 4s-electron. The interaction of the ion charge with the atom quadrupole moment is important for this system along with the exchange interactions and spin-orbit interactions inside an isolated atom and an ion. The quadrupole moment for 3d-atoms in the ground states is evaluated. The hierarchy of interactions in a molecular ion is analyzed depending on ion-atom distances and is compared with the standard Hund scheme. The resonant charge exchange proceeds effectively at separations corresponding to an intermediate case between cases “a” and “c” of the Hund coupling scheme.     

Ionization,charge exchange,and excitation during collisions of sodium ions with argon

The absolute values of cross sections of ionization, charge exchange, and excitation during Na⁺-Ar collisions are measured in the ion energy range 0.5–10.0 keV. Experiments are performed by a modified method of transverse electric field and by the optical spectrometry method. The mechanisms for realization of inelastic channels are explained qualitatively on the basis of a schematic correlation diagram of diabatic quasi-molecular energy levels of a system of colliding particles. The quasi-molecular nature of interaction is revealed for excitation processes. The excitation mechanisms of collision partners are established. A noticeable contribution to the excitation of the 4s state of the argon atom comes from the cascade transition from upper-lying 4p and 3d levels. An oscillatory structure is observed in the excitation functions of atomic lines of ArI (104.8 and 106.7 nm). The shape of the curve describing the dependence of the charge-exchange cross section on the collision energy is explained by the presence of two nonadiabaticity regions. In the low-energy region (up to E = 2 keV), charge exchange is due to electron capture to the ground state as a result of Σ–Σ transitions, while Σ–Π transitions associated with the rotation of internuclear axis play the leading role in charge exchange in the energy range E > 3 keV. The contribution of a number of inelastic channel is estimated for the ionization process. It is found that the main contribution to ionization is associated with the decay of self-ionization states in an isolated atom.     

Emergent nesting of the Fermi surface from local-moment description of iron-pnictide high-T<Subscript>c</Subscript> superconductors

We uncover the low-energy spectrum of a t-J model for electrons on a square lattice of spin-1 iron atoms with 3d _xz and 3d _yz orbital character by applying Schwinger-boson-slave-fermion mean-field theory and by exact diagonalization of one hole roaming over a 4 × 4 × 2 lattice. Hopping matrix elements are set to produce hole bands centered at zero two-dimensional (2D) momentum in the free-electron limit. Holes can propagate coherently in the t-J model below a threshold Hund coupling when long-range antiferromagnetic order across the d + = 3d _{(x + iy)z} and d ? = 3d _{(x ? iy)z} orbitals is established by magnetic frustration that is off-diagonal in the orbital indices. This leads to two hole-pocket Fermi surfaces centered at zero 2D momentum. Proximity to a commensurate spin-density wave (cSDW) that exists above the threshold Hund coupling results in emergent Fermi surface pockets about cSDW momenta at a quantum critical point (QCP). This motivates the introduction of a new Gutzwiller wavefunction for a cSDW metal state. Study of the spin-fluctuation spectrum at cSDW momenta indicates that the dispersion of the nested band of one-particle states that emerges is electron-type. Increasing Hund coupling past the QCP can push the hole-pocket Fermi surfaces centered at zero 2D momentum below the Fermi energy level, in agreement with recent determinations of the electronic structure of mono-layer iron-selenide superconductors.     

Calculation of cross sections of simultaneous ionization in ion-atom collisions by the generalized geometrical model

The geometrical model (GM) of ionization in ion—atom collisions [8, 9] was generalized to describe ionization of both colliding particles (simultaneous ionization) due to electron—electron interaction. The generalized GM (GGM) allows calculation of the cross sections for electron loss by an incident particle with simultaneous target ionization at collision velocities higher than characteristic electron velocities, accurate within a factor of two with respect to the Born or impulse approximation. An advantage of the GGM, except for its simplicity, is easy calculation of p(b) (p is the ionization probability and b is the impact parameter), which makes it possible to include the contribution of simultaneous ionization into more general approximate schemes for calculating cross sections of multielectron ionization of atoms or ions.     

Thermodynamic translational invariance in concurrent multiscale simulations of liquids

AdResS multi scale simulations of liquid systems allow for a free exchange of particles between regions, where their interactions are described by different models. The desired “model coexistence” is somewhat reminiscent of phase-coexistence. But while the latter describes heterogeneous systems with position-independent interactions, AdResS is meant to generate homogeneous systems with position-dependent interactions. Here we formulate the bulk equilibrium conditions for model coexistence, discuss the connection between the Hamiltonian H-AdResS scheme and widely used free energy methods based on the Kirkwood coupling parameter method of thermodynamic integration, and point out the relation between thermodynamic corrections in AdResS simulations and tail corrections for truncated long-range potentials. In particular, we use the analogy to derive expressions for the form of the correction profiles in narrow transition zones, which cannot be fully described by the local coupling parameter approximation. Finally, we illustrate how to treat transient mergers of small, diffusing all atom zones attached to reference particles in dynamic AdResS simulations without additional calibrations beyond the initial parameterization of the correction profile for individual all atom zones.     

Interrelation of the spin,orbital, and charge degrees of freedom in half-doped manganites

Based on the double-exchange model in the tight-binding approximation, self-consistent energy-band-structure calculations are carried out for the first time for the orbital and charge ordering in La_0.5Ca_0.5MnO₃-type manganites with 16 Mn ions in the unit cell under the assumption of a linear dependence of the Jahn-Teller splitting of the e _g level on the occupancy of each ion. The equilibrium magnetic and orbital configurations are determined by minimizing the total energy with respect to the direction of the local magnetic moments and the orbital states of the Mn ions. The dependence of the splitting on the occupancy favors the stabilization of phases with charge separation. This separation is an important factor determining the magnetic structure of the ground state. The ground state can be an insulating antiferromagnetic structure of the CE or G type or a new ferrimagnetic structure with a magnetization lower than that of a saturated ferromagnet by a factor of 2. The existence and the width of the bandgap in the electronic energy spectrum of the CE phase depend on the ratio between the values of the Hund exchange and the splitting. When the splitting is sufficiently large, the Jahn-Teller effect stabilizes the insulating state. The finite value of the Hund coupling also favors the stabilization of the CE phase for the realistic values of the interionic exchange and the hopping integral of itinerant electrons.     

Anomalous influence of spin fluctuations on the heat capacity and entropy in a strongly correlated helical ferromagnet MnSi

The influence of spin fluctuations on the thermodynamic properties of a helical ferromagnet MnSi has been investigated in the framework of the Hubbard model with the electronic spectrum determined from the first-principles LDA + U + SO calculation, which is extended taking into account the Hund coupling and the Dzyaloshinskii–Moriya antisymmetric exchange. It has been shown that the ground state of the magnetic material is characterized by large zero-point fluctuations, which disappear at the temperature T* (<T _c is the temperature of the magnetic phase transition). In this case, the entropy abruptly increases, and a lambdashaped anomaly appears in the temperature dependence of the heat capacity at constant volume (C _V (T)). In the temperature range T* < T < T _c , thermal fluctuations lead to the disappearance of the inhomogeneous magnetization. The competition between the increase in the entropy due to paramagnon excitations and its decrease as a result of the reduction in the amplitude of local magnetic moments, under the conditions of strong Hund exchange, is responsible for in the appearance of a “shoulder” in the dependence C _V (T)).     

Resonant charge exchange with the p-electron transition

The asymptotic resonant charge exchange theory is developed for slow collisions of atoms and ions with valent p-electrons. Because of a small rotation angle of the molecular axis in the course of the p-electron transition, the resonant charge exchange cross section is not sensitive to the rotational energy of colliding particles, and the cross sections are nearly equal for cases “a”, “b”, and “d” of the Hund coupling, and also for cases “c” and “e” of the Hund coupling. The cross sections of the resonant charge exchange process are evaluated under various conditions and for various elements of the periodical table with p-electron shells of atoms and ions.     

Electron gas induced in SrTiO<Subscript>3</Subscript>

This mini-review is dedicated to the 85th birthday of Prof. L.V. Keldysh, from whom we have learned so much. In this paper, we study the potential and electron density depth profiles in surface accumulation layers in crystals with a large and nonlinear dielectric response such as SrTiO₃ (STO) in the cases of planar, spherical, and cylindrical geometries. The electron gas can be created by applying an induction D₀ to the STO surface. We describe the lattice dielectric response of STO using the Landau–Ginzburg free energy expansion and employ the Thomas–Fermi (TF) approximation for the electron gas. For the planar geometry, we arrive at the electron density profile n(x) ∝ (x + d)^–12/7, where d ∝ D₀^–12/7. We extend our results to overlapping electron gases in GTO/STO/GTO heterojunctions and electron gases created by spill-out from NSTO (heavily n-type doped STO) layers into STO. Generalization of our approach to a spherical donor cluster creating a big TF atom with electrons in STO brings us to the problem of supercharged nuclei. It is known that for an atom with a nuclear charge Ze where Z > 170, electrons collapse onto the nucleus, resulting in a net charge Zn < Z. Here, instead of relativistic physics, the collapse is caused by the nonlinear dielectric response. Electrons collapse into the charged spherical donor cluster with radius R when its total charge number Z exceeds the critical value Z_c ≈ R/a, where a is the lattice constant. The net charge eZ_n grows with Z until Z exceeds Z* ≈ (R/a)^9/7. After this point, the charge number of the compact core Z_n remains ≈ Z*, with the rest Z* electrons forming a sparse TF atom with it. We extend our studies of collapse to the case of long cylindrical clusters as well.     

Charge state of a transition metal impurity in II–VI semiconductors

The results of calculating the electronic structure of semiconductor compounds A^IIB^VI: 3d(A = Zn; B = S, Se, Te; 3d = Sc-Cu) at a low content of 3d impurities are discussed. The excess charge of an impurity ion with respect to the charge of the zinc ion is determined for the whole series of 3d impurities. It is found that the excess charge gradually varies from +0.6|e| for the scandium impurity to ?0.2|e| for the copper impurity. Photoionization of an impurity ion is simulated by adding a hole or an electron to the impurity center. The added charge is redistributed between the impurity ion and its nearest neighbors, thus decreasing or increasing the total excess charge of the impurity center by a magnitude of ～ 0.2|e|.     

Magnetic and orbital structures of manganites in the electron doping region

Total energies of various magnetic and orbital configurations of the La_1?yCa_yMnO₃ manganites were calculated for the electron doping region y>0.5 with inclusion of the manganese e_g level splitting. The state of the system was first established by total energy minimization in both the angle between the spins of neighboring Mn⁴⁺ ions and the two orbital-mixing angles defining the type of ordering in the system under study. The manganite phase diagrams constructed for T=0 correctly reproduce the alternation of magnetic orbitally ordered structures, which is experimentally observed to occur with increasing electron concentration in the region of actual values of the Heisenberg interatomic exchange parameter, the Hund exchange parameter, and the hopping integral.     

Spin and orbital excitations in perovskite Mn oxides

An effective Hamiltonian of perovskite type LaMnO₃ is derived by taking into account the degeneracy ofe _g orbitals, Hund coupling and strong Coulomb interactions betweend-electrons in Mn ions. Spin and orbital excitations are calculated by using the effective Hamiltonian.     

The role of electron correlations in the double ionization of helium by fast protons

We consider the double ionization (DI) of a helium atom by fast protons and study the role of electron correlations in this process. We develop a quantum-mechanical approach that takes into account the interaction of the emitted electrons in continuum and the dynamical charge screening of the ejected particles, which depends on their ejection kinematics. The interaction of the emitted electrons between themselves and with the core is described in the model of approximate 3C functions, while the dynamical charge screening is described by introducing effective charges of the emitted electrons and the ion core, which are determined by the particle momenta. The derived closed analytical expressions for the differential ionization cross sections have been applied to the case of a coplanar particle ejection geometry at various momenta q transferred to the atom. Analysis of our calculations has shown that the developed model describes adequately the available experimental data. Including the dynamical charge screening has a significant effect on the DI cross section and improves considerably the agreement between theory and experiment.     

Effect of the nuclear charge of a fast structural ion on its internal effective stopping in collisions with atoms

The energy losses of fast structural ions in collisions with atoms have been considered in the eikonal approximation. The structural ions are ions consisting of a nucleus and a certain number of electrons bound to it. The effect of nuclear charge Z of the ion on its effective deceleration κ^(p) (energy losses associated with excitation of only intrinsic ion shells) has been analyzed. It is shown that the allowance for the interaction of an atom with the ion nucleus for Z _a Z/v > 1, where Z _a is the charge of the atomic nucleus and v is the velocity of collisions in atomic units, considerably affects the value of κ^(p), which generally necessitates taking into account nonperturbatively the effect of both charges Z _a and Z on κ^(p).     

Screening of the dust-particle charge in a plasma with an external ionization source

An asymptotic theory of the screening of the dust-particle charge in a plasma with an external ionization source has been developed. It has been shown analytically that the screening of the charge of a dust particle adsorbing the charge of charged plasma particles that fall on it is not generally described by the Debye theory. The screening radius is determined by the relation between the coefficients β_ei and β_L = 4πek _i (k _i is the ion mobility) of the electron-ion and Langevin recombinations, respectively. When β_L ? β _ei , the screening radius is much larger than the electron Debye radius. It has been shown that the contribution of the ion component of an isothermal plasma to screening is equal to the electron contribution if the coefficient of the electron-ion recombination is twice or more larger than the Langevin coefficient of the ion recombination, β_ei ≥ 2β_L.     

Dependence of the differential cross sections for radiative-collisional excitation of metastable atomic states on the polarization of radiation

We calculate the total and differential cross sections for radiative-collisional excitation of the metastable 2¹S state of He atoms at collisions with Ne atoms in external radiation fields of various frequencies and polarizations. The calculations are performed for a thermal collision energy of E = 10^?3 atomic units and light intensity of I = 1 MW cm^?2, which corresponds to a single photon absorption by a quasi-molecule during the collision. Both the differential and total cross sections are shown to depend strongly on the relative orientation of the radiation polarization vector and the initial relative velocity vector of the colliding atoms. We analyze the azimuthal scattering asymmetry related to the orientation of the angular momentum of the absorbed photon.     

Velocity Reversal Criterion of a Body Immersed in a Sea of Particles

We consider a rigid body colliding with a continuum of particles. We assume that the body is moving at a velocity close to an equilibrium velocity \({V_{\infty}}\) and that the particles colliding with the body reflect diffusely, that is, probabilistically with some probability distribution K. We find a condition that is sufficient and almost necessary that the collective force of the colliding particles reverses the relative velocity V(t) of the body, that is, changes the sign of \({V(t)-V_{\infty}}\), before the body approaches equilibrium. Examples of both reversal and irreversal are given. This is in strong contrast with the pure specular reflection case in which only reversal happens.     

Radiative quenching and excitation of metastable states upon differential scattering of atoms: I. Uniform quasi-classical theory

A theory of radiative-collisional transitions between the ground and metastable ¹S states of a colliding atom is proposed. The theory uses the uniform quasi-classical approximation generalized to the case of spherically asymmetric interactions. The theory takes into account the angular momentum of an emitted (absorbed) photon and allows one to calculate the total and differential scattering cross sections in a wide range of radiation frequencies including both wings and the center of the line of a forbidden atomic transition. The range of admissible collision energies and intensities of an external radiation field is restricted by the use of the adiabatic approximation, as well as the approximation of a weak coupling between the ground and excited states of a quasi-molecule, the potentials of which are assumed to be monotonically repulsive.     

Determination of the πN charge exchange scattering amplitude from the experimental data at high energies

The difference between theπ ⁺ p andπ ^? p diffraction peaks is used for an estimate of the imaginary part of the charge exchange scattering amplitude. The imaginary part has a narrow peak in the forward direction and passes over to negative values at a momentum transfert of about ?0.15(GeV/c)². If the charge exchange amplitude is dominated by the contribution of theρ Regge pole, the peak is mainly due to thet-dependence of the residue function and a narrow forward peak is expected in the charge exchange angular distribution.