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Time-resolved scanning transmission x-ray microscopy (TR-STXM) has been used for the direct imaging of spin wave dynamics in thin film yttrium iron garnet (YIG) with spatial resolution in the sub 100 nm range. Application of this x-ray transmission technique to single crystalline garnet films was achieved by extracting a lamella (13x5x0.185 $\mathrm{\mu m^3}$) of liquid phase epitaxy grown YIG thin film out of a gadolinium gallium garnet substrate. Spin waves in the sample were measured along the Damon-Eshbach and backward volume directions of propagation at gigahertz frequencies and with wavelengths in a range between 100~nm and 10~$\mathrm{\mu}$m. The results were compared to theoretical models. Here, the widely used approximate dispersion equation for dipole-exchange spin waves proved to be insufficient for describing the observed Damon-Eshbach type modes. For achieving an accurate description, we made use of the full analytical theory taking mode-hybridization effects into account.

In the emerging field of magnonics, spin waves are foreseen as signal carriers for future spintronic information processing and communication devices, owing to both the very low power losses and a high device miniaturisation potential predicted for short-wavelength spin waves. Yet, the efficient excitation and controlled propagation of nanoscale spin waves remains a severe challenge. Here, we report the observation of high-amplitude, ultrashort dipole-exchange spin waves (down to 80 nm wavelength at 10 GHz frequency) in a ferromagnetic single layer system, coherently excited by the driven dynamics of a spin vortex core. We used time-resolved x-ray microscopy to directly image such propagating spin waves and their excitation over a wide range of frequencies. By further analysis, we found that these waves exhibit a heterosymmetric mode profile, involving regions with anti-Larmor precession sense and purely linear magnetic oscillation. In particular, this mode profile consists of dynamic vortices with laterally alternating helicity, leading to a partial magnetic flux closure over the film thickness, which is explained by a strong and unexpected mode hybridisation. This spin-wave phenomenon observed is a general effect inherent to the dynamics of sufficiently thick ferromagnetic single layer films, independent of the specific excitation method employed.

We report the quasirelativistic potential energy curves including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0$^+$, 0$^-$, 1, and 2 molecular states correlate for large internuclear separation with the five lowest atomic energies covering the first P doublet states of the rubidium and sodium atoms. Several new features of potential curves are found. Some disagreements with the other theoretical data are found and discussed. We advocate that our results may be used in the direct way, skipping the unperturbation of the spin-orbit interaction, for assigning the molecular spectra.

We report x-ray resonant magnetic scattering (XRMS) and resonant inelastic x-ray scattering (RIXS) studies of epitaxially-strained $\mathrm{Sr_2IrO_4}$ thin films. The films were grown on $\mathrm{SrTiO_3}$ and $\mathrm{(LaAlO_3)_{0.3}(Sr_2AlTaO_6)_{0.7}}$ substrates, under slight tensile and compressive strains, respectively. Although the films develop a magnetic structure reminiscent of bulk $\mathrm{Sr_2IrO_4}$, the magnetic correlations are extremely anisotropic, with in-plane correlation lengths significantly longer than the out-of-plane correlation lengths. In addition, the compressive (tensile) strain serves to suppress (enhance) the magnetic ordering temperature $\mathrm{T_N}$, while raising (lowering) the energy of the zone boundary magnon. Quantum chemical calculations show that the tuning of magnetic energy scales can be understood in terms of strain-induced change in bond lengths., Comment: 5 pages, 4 figures

To determine the strength of essential electronic and magnetic interactions in the iridates Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$ - potential platforms for high-temperature superconductivity - we use many-body techniques from wavefunction-based electronic-structure theory. Multiplet physics, spin-orbit interactions, and Ir-O hybridization are all treated on equal footing, fully {\it ab initio}. Our calculations put the lowest d-d excitations of Sr$_2$IrO$_4$/Ba$_2$IrO$_4$ at 0.69/0.64 eV, substantially lower than in isostructural cuprates. Charge-transfer excitations start at 3.0/1.9 eV and the magnetic nearest-neighbor exchange coupling is 51/58 meV. Available experimental results are fully consistent with these values, which strongly constrains the parametrization of effective iridate Hamiltonians.

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA+U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. B 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only little affected by electron correlations. We find the Zn 3d "semicore" states to lie about 9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission., Comment: 44 pages, 8 figures, submitted to Phys. Rev. B

We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach to the calculation of the polarization and local charge redistribution effects around an extra electron or hole placed into the conduction or valence bands of semiconducting and insulating materials. Moreover, electron correlations beyond relaxation and polarization can be readily incorporated. The electron correlation treatment is performed on finite clusters. In conducting our study, we make use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation bring corrections of several eV to the Hartree-Fock band gap. Additional corrections are caused by long-range polarization effects. In contrast, the dispersion of the Hartree-Fock bands is marginally affected by electron correlations. Our final result for the fundamental gap of zinc-blende BN compares well with that derived from soft x-ray experiments at the B and N K-edges., Comment: 18 pages, 8 figures; the following article has been submitted to J. Chem. Phys

Finite-element micromagnetic simulations are employed to study the chiral symmetry breaking of magnetic vortices, caused by the surface roughness of thin-film magnetic structures. An asymmetry between vortices with different core polarizations has been experimentally observed for square-shaped platelets. E.g., the threshold fields for vortex core switching were found to differ for core up and down. This asymmetry was however not expected for these symmetrically-shaped structures, where both core polarizations should behave symmetrically. Three-dimensional finite element simulations are employed to show that a small surface roughness can break the symmetry between vortex cores pointing up and down. A relatively small sample roughness is found sufficient to reproduce the experimentally observed asymmetries. It arises from the lack of mirror-symmetry of the rough thin-film structures, which causes vortices with different handedness to exhibit asymmetric dynamics.

Magnetic platelets with a vortex configuration are attracting considerable attention. The discovery that excitation with small in-plane magnetic fields or spin polarised currents can switch the polarisation of the vortex core did not only open the possibility of using such systems in magnetic memories, but also initiated the fundamental investigation of the core switching mechanism itself. Micromagnetic models predict that the switching is mediated by a vortex-antivortex pair, nucleated in a dynamically induced vortex core deformation. In the same theoretical framework, a critical core velocity is predicted, above which switching occurs. Although these models are extensively studied and generally accepted, experimental support has been lacking until now. In this work, we have used high-resolution time-resolved X-ray microscopy to study the detailed dynamics in vortex structures. We could reveal the dynamic vortex core deformation preceding the core switching. Also, the threshold velocity could be measured, giving quantitative comparison with micromagnetic models.

A magnetic vortex occurs as an equilibrium configuration in thin ferromagnetic platelets of micron and sub-micron size and is characterised by an in-plane curling magnetisation. At the centre, a magnetic singularity is avoided by an out-of-plane magnetisation core. This core has a gyrotropic excitation mode, which corresponds to a circular motion of the vortex around its equilibrium position, where the rotation sense is determined by the direction of the vortex core magnetisation, its polarisation. Unlike linear fields or spin polarised currents, which excite both polarisation states, an in-plane rotating field can selectively excite one of the polarisation states. Here we report the observation of vortex dynamics in response to rotating magnetic fields, imaged with time-resolved scanning X-ray microscopy. We demonstrate that the rotating field only excites the gyrotropic mode if the rotation sense of the field coincides with the vortex gyration sense and that such a field can selectively reverse the vortex polarisation.

A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co and O orbitals, are treated by multireference techniques. The use of effective parameters like the Hubbard U and interorbital U', J terms and the problems associated with their explicit calculation are avoided with this approach. We provide new insight into the spin-state transition at about 90 K and the nature of charge carriers in the doped material. Our results indicate the formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, we explain the paramagnetic phase in the low-temperature lightly doped compound through the formation of Zhang-Rice-like O hole states and ferromagnetic clusters.

Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian approach and performed on finite fragments cut from the infinite solid. Localized Wannier functions and embedding potentials are obtained from prior periodic Hartree-Fock (HF) calculations. We investigate the role of various electron correlation effects in reducing the HF band gap and modifying the band widths. On-site and nearest-neighbor charge relaxation as well as long-range polarization effects are calculated. Whereas correlation effects are essential for computing accurate band gaps, we found that they produce smaller changes on the HF band widths, at least for this material. Surprisingly, a broadening effect is obtained for the O 2p valence bands. The ab initio data are in good agreement with the energy gap and band width derived from thermoreflectance and x-ray photoemission experiments. The results show that the wavefunction based approach applied here allows for well controlled approximations and a transparent identification of the microscopic processes which determine the electronic band structure.

We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of the energy. The present approach generalizes previous work designed for weakly correlated electronic systems., Comment: 17 pages, Latex(revtex)