Ab initio interatomic potentials for low-energy He ion/atom scattering

Ab initio (density functional theory) binary interatomic potentials have been calculated for low-energy He projectile interactions with target atoms having atomic numbers (Z ₂) from 6 to 54 (C to Xe). The calculated potentials cover the energy range that is typical for low-energy ion He ion/atom-scattering spectroscopy (≤2–7 keV, depending on Z ₂). For constant R, the screening function exhibits Z ₂ oscillations that are indicative of the electronic stabilities of the corresponding quasi-molecules; screening function minima are observed for the quasi-molecules that are isoelectronic with the noble gases. The He–Z ₂ interatomic potentials calculated for target elements lighter than Rb are suitable for use in simulations of low-energy ion-scattering experiments. However, the potentials calculated for target atoms heavier than Kr do not offer any clear benefits over the existing empirical potentials. The solid-state potential shift applicable to scattering in metallic solids has been estimated as typically 0 to+10 eV, using a simple thermodynamic model that exploits the similarities between the valence states of an He–Z ₂ quasi-molecule and the corresponding united atom.     

Spin-dependent low-energy 4He+ ion scattering from nonmagnetic surfaces

We investigated electron-spin-polarized (4)He(+) ion scattering on various nonmagnetic surfaces at kinetic energies below 2 keV. It was observed that the scattered He(+) ion yield depends on the He(+) ion spin. We interpret this spin-dependent scattering in terms of the spin-orbit coupling that acts transiently on the He(+)1s electron spin in the He(+)-target binary collision. This interpretation qualitatively explains the relationship between the spin-dependent scattering and the scattering geometry, incident velocity, and magnetic field arrangement. This is the first study to report spin-orbit coupling caused by projectile electron spin in ion scattering.     

Ab initio MRCI＋Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS＋

Carbon monosulfide molecular ion （CS＋）, which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS＋, its electronic states have not been well investigated. In this paper, the electronic states of CS＋ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects （scalar plus spin–orbit coupling）. The spin–orbit coupling effects are considered via the state-interacting method with the full Breit–Pauli Hamiltonian. The potential energy curves of 18 Λ–S states correlated with the two lowest dissociation limits of CS＋ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ–S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ–S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS＋ are illuminated. Finally, the single ionization spectra of CS （X1Σ＋） populating the CS＋（X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋） states are simulated. The vertical ionization potentials for X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋ states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV~0.2 eV.     

Resonance Raman study of He+ ion implanted nanostructured ZnS

ZnS nanocrytsals of size ∼2.5 nm were prepared by chemical precipitation technique. Pressed pellets of nanostructured ZnS were implanted with He⁺ ions at doses of 5 × 10¹⁴, 1 × 10¹⁵ and 5 × 10¹⁵ ions/cm². Raman spectra of both unimplanted and He⁺ ion implanted samples were recorded with ultraviolet (UV) excitation. LO, 2LO, 2TO, (LO + TA) and (2TO − TA) modes of ZnS were observed in the resonance Raman spectra of the unimplanted nanostructured ZnS samples. In addition, a surface mode was observed at 294 cm⁻¹. With the implantation of He⁺ ions, the 2TO mode disappeared and 2LO mode became prominent and this observation was attributed to the decrease in band gap of ZnS nanocrytsals due to ion implantation. The exciton–LO phonon coupling strength was determined from the intensity ratio of 2LO to LO modes and it was observed that the exciton–LO phonon coupling strength increases with increase in implantation dose. In the present work, we report for the first time the observation of 2TO mode in the resonance Raman spectrum of nanostructured ZnS and also the modification of exciton–LO phonon coupling strength of semiconductor nanoparticles by ion implantation. Copyright © 2008 John Wiley & Sons, Ltd.     

Application of the multireference equation of motion coupled cluster method,including spin–orbit coupling,to the atomic spectra of Cr,Mn, Fe and Co

The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition metal atoms Cr, Mn, Fe and Co, for which experimental data are readily available. Using the MR-EOM-SOC approach, the splittings in each L-S multiplet can be accurately assessed (root mean square (RMS) errors of about 70 cm^?1). The RMS errors for J-specific excitation energies range from 414 to 783 cm^?1 and are comparable to previously reported J-averaged MR-EOM results using the ACESII program. The MR-EOM approach is highly efficient. A typical MR-EOM calculation of a full spin–orbit spectrum takes about 2 CPU hours on a single processor of a 12-core node, consisting of Intel XEON 2.93 GHz CPUs with 12.3 MB of shared cache memory.     

Non-collinear spin DFT for lanthanide ions in doped hexagonal NaYF4

Trivalent lanthanide ions (Ln³⁺) doped in hexagonal (β)-NaYF₄ nanocrystals (Na₂₄Y₂₃Ln₁F₉₆, Ln = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd) were systematically studied by density functional theory (DFT) with a perturbative account for spin–orbit coupling. The simulated results, including the optimised molecular structures, electronic and magnetic properties, are compared to previous spin-polarised DFT studies in the same system. The spin–orbit coupling effects become significant with the increase in the number of unpaired 4f electrons in the doped lanthanide ions, particularly for the Sm³⁺-, Eu³⁺- and Gd³⁺-doped nanocrystals. Abnormal behaviour of Eu³⁺-doped nanocrystals was observed due to the Wybourne–Downer mechanism. A ‘sandwich-like’ 2p–4f–4d,5d electronic structure for Na₂₄Y₂₃Ln₁F₉₆ and the energies of the highest occupied 4f electrons from Ce³⁺ to Gd³⁺ are consistent with Dorenbos's relationship. The energy difference between the first and second Russell–Saunders terms (^2S+1L) of the lanthanide dopant is consistent with Carnall's experimental results and with earlier spin-polarised DFT calculations.     

Low sputter damage of metal single crystalline surfaces investigated with medium energy ion scattering spectroscopy

It was observed clearly that the sputter damage due to Ar⁺ ion bombardment on metal single crystalline surfaces is extremely low and the local surface atomic structure is preserved, which is totally different from semiconductor single crystalline surfaces. Medium energy ion scattering spectroscopy (MEIS) shows that there is little irradiation damage on the metal single crystalline surfaces such as Pt(111), Pt(100), and Cu(111), in contrast to the semiconductor Si(100) surfaces, for the ion energy of 3–7 keV even above 10¹⁶–10¹⁷ ions/cm² ion doses at room temperature. However, low energy electron diffraction (LEED) spots became blurred after bombardment. Transmission Electron Microscopy (TEM) studies of a Pt polycrystalline thin film showed formation of dislocations after sputtering. Complementary MEIS, LEED and TEM data show that on sputtered single-crystal metal surfaces, metal atoms recrystallize at room temperature after each ion impact. After repeated ion impacts, local defects accumulate to degrade long range orders.     

All-Optical Spin–Orbit Coupling of Light in Coherent Media Using Rotating Image

The possibility of all-optical spin–orbit coupling (SOC) of light is investigated based on a rotating spinor image traveling through an electromagnetically induced transparency (EIT) medium. It is shown that the paraxial evolution of the spinor image composed of two Laguerre–Gaussian (LG) modes with different frequencies can be analogous with the quantum dynamics of a spin-1/2 particle with strong and tunable SOC governed by the Pauli equation, where the spin-up and -down states have different effective masses. Using realistic EIT parameters with cold atoms, both the radial inhomogeneity of the strong control field and the atomic density distribution with comparable size are considered. The results confirm that the large group refractive index varying in the radial dimension mimicking the central potential can greatly enhance the spin–orbit interaction, leading to visible spatial quantization of the oppositely oriented spin states, equivalent to the two LG modes.     

Kink-like breathers in Bose–Einstein condensates with helicoidal spin–orbit coupling

We report a kind of kink-like breathers in one-dimensional Bose–Einstein condensates (BECs) with helicoidal spin–orbit coupling (SOC), on whose two sides the background densities manifest obvious difference (called kink amplitude). The kink amplitude and shape of breather can be adjusted by the strength and period of helicoidal SOC, and its atomic number in two components exchanges periodically with time. The SOC has similar influence on the kink amplitude and the exchanged atomic number, especially when the background wave number is fixed. It indicates that the oscillating intensity of breather can be controlled by adjusting initial kink amplitude. Our work showcases the great potential of realizing novel types of breathers through SOC, and deepens our understanding on the formation mechanisms of breathers in BECs.     

Dynamical spin polarization in single-layer graphene

In the present work the dynamical behavior of $\mathrm{\pi }\mathrm{-}\mathrm{electronic}$ spin in graphene is investigated. The $\mathrm{\pi }\mathrm{-}\mathrm{electron}$ is under the influence of a normal uniform magnetic field and the Rashba spin–orbit coupling. Introducing a Casimir operator, we show that the governing Hamiltonian and, consequently, the time-evolution matrix is block-diagonal. We then proceed to calculate the temporal behavior of different spin components, when it is initially in-plane polarized. Our calculations show that the spin is dynamically polarized in a plane normal to the graphene sheet and follows the patterns of collapse-revivals. The dependence of amplitudes as well as the collapse-revivals’ periods on the external field and the Rashba spin–orbit coupling is also reported.     

Algebraic expressions for effective potential characteristic parameters in heavy ion scattering

In this paper, we obtain reliable expressions to calculate the barrier and pocket positions of the real part of the effective phenomenological optical potential having Woods-Saxon form factor, for different partial waves. The comparison of the results obtained from these formulae, when compared with the numerical results obtained using Newton-Raphson iterative procedure are found to be quite accurate, with error less than 1%. We also obtain algebraic expressions for estimatingl _poc, the angular momentum at which the potential pocket vanishes, the accuracy of which is tested with the exact calculations, using self-consistent iterative procedures. These and other expressions deduced in this paper provide simple and useful methods for calculating critical parameters of heavy ion effective potentials like barrier and pocket positions, curvatures at the barrier and pocket positions,l _poc and the grazing angular momentuml _g to carry out the analysis of heavy ion scattering.     

Neutralization effects in impact collision ion scattering spectroscopy: 6Li+ versus 4He+

Impact collision ion scattering spectroscopy (ICISS) was employed to analyze a Cu(110) surface utilizing 5 keV ⁶Li⁺ and 3.5 keV ⁴He⁺ projectiles. The experimental data revealed large differences between the polar-angle dependence of the scattered yield of Li and He ions, despite the fact that the scattering cross sections for the two projectiles were approximately equal. The differences in the scattering behavior are attributed primarily to the Auger neutralization of backscattered He. A model for quantitatively fitting the neutralization behavior is discussed.     

New model for ion neutralization at surfaces

We investigate the neutralization of low energy He⁺ ions in close collisions with metal surface atoms. In order to describe the neutralization process as completely as possible, we consider Auger neutralization (AN), resonant neutralization (RN) and resonant ionization (RI). Our calculation agrees well with experimental data and shows that in some metals (like Pd) AN is the dominant process, whereas in others (like Al) RN and RI contribute significantly for energies above the threshold for reionization.     

Effects of relativistic kinematics in heavy ion elastic scattering

Relativistic corrections to the reaction kinematic parameters were made for elastic scattering of ⁶Li, ¹²C and ⁴⁰Ar from ⁴⁰Ca, ⁹⁰Zr and ²⁰⁸Pb targets at incident energies between 20 and 100 MeV/nucleon. The results of optical model calculations show that the effects of such corrections are important when describing the angular distributions of elastic scattering cross sections for heavy ion scattering at incident energies as low as around 40 MeV/nucleon. The effects on the total reaction cross sections on the other hand, were found to be small within the energy range studied when the optical model potential is fixed.     

Negative tunnelling magnetoresistance in spin filtering magnetic junctions with spin-orbit coupling

We present theoretical calculations of spin transport in spin filtering magnetic tunnelling junctions based on the Landauer-Buttiker formalism and taking into account the spin-orbit coupling(SOC).It is shown that spin-flip scattering induced by SOC is stronger in parallel alignment of magnetization of the ferromegnet barrier(FB) and the ferromagnetic electrode than that in antiparallel case.The increase of negative tunnelling magnetoresistance with bias is in agreement with recent experimental observation.     

Acoustic phonons mediated non-equilibrium spin current in the presence of Rashba and Dresselhaus spin–orbit couplings

Influence of electrons interaction with longitudinal acoustic phonons on magnetoelectric and spin-related transport effects are investigated. The considered system is a two-dimensional electron gas system with both Rashba and Dresselhaus spin–orbit couplings. The works which have previously been performed in this field, have revealed that the Rashba and Dresselhaus couplings cannot be responsible for spin current in the non-equilibrium regime. In the current Letter, a semiclassical method was employed using the Boltzmann approach and it was shown that the spin current of the system, in general, does not go all the way to zero when the electron–phonon coupling is taken into account. It was also shown that spin accumulation of the system could be influenced by electron–phonon coupling.     

Excited-states and spectroscopic properties of superoxide anion: a theoretical study including spin–orbit coupling

ABSTRACT

The potential energy curves (PECs) of 24 Λ–S electronic states of superoxide anion (O₂^?), which correlated with the first dissociation channel, were calculated using a high-accuracy internally contracted multireference configuration interaction (icMRCI) methodology with the Davidson correction in conjunction with the correlation-consistent basis sets. The core electron correlation and scalar relativistic corrections as well as basis set extrapolation were included. The spin–orbit coupling was also taken into account by using the state interaction approach with the Breit–Pauli Hamiltonian. The PECs of 54 Ω states generated from the 24 Λ–S states were constructed and described in detail. The spectroscopic constants of the seventeen Λ–S and 37 Ω bound states were evaluated and the vibrational properties of some weakly bound states were predicted. Comparing with the available experimental and theoretical data shows that the computational strategy employed is suitable and highly accurate for this system.