Non-resonant and resonant x-ray scattering studies on multiferroic TbMn2O5

Comprehensive x-ray scattering studies, including resonant scattering at Mn L, Tb L, and M edges, were performed on single crystals of TbMn2O5 for crystallographic data to elucidate the nature of its commensurate and incommensurate phases. The scattering results provide direct evidence of symmetry lowering to the ferroelectric phase driven by magnetically induced lattice modulations and show the presence of multiple magnetic orders. The competing orders under spin-frustrated geometry are believed to cause discommensuration and result in the commensurate-to-incommensurate phase transition around 24 K. It is proposed that the low temperature incommensurate phase consists of commensurate domains separated by antiphase domain walls which change both signs of spontaneous polarizations and x-ray scattering amplitudes for forbidden reflections.     

Theory of resonant inelastic x-ray scattering by collective magnetic excitations

I present a tractable theory for the resonant inelastic x-ray scattering (RIXS) of magnons. The low-energy transition operator is written as a product of local spin operators and fundamental x-ray absorption spectral functions. This leads to simple selection rules. The scattering cross section linear (quadratic) in spin operators is proportional to the fundamental magnetic circular (linear) dichroic spectral function. RIXS is a novel tool to measure magnetic quasiparticles (magnons) and the incoherent spectral weight, as well as multiple magnons up to very high energy losses, in small samples, thin films, and multilayers, complementary to neutron scattering.     

First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide

We investigate the electronic structure and magnetic properties of layered compound Sr₃Fe₂O₅ based on first-principles calculations in the framework of density functional theory with GGA+U method. Under high pressure, the ladder-type layered structure of Sr₃Fe₂O₅ is transformed into the infinite layered structure accompanied by a transition from G-type anti-ferromagnetic (AFM) insulator to ferromagnetic (FM) metal and a spin transition from S=2 to S=1. We reproduce these transformations in our calculations and give a clear physical interpretation.     

On the long-range magnetic order and the preferred spin orientation of the layered magnetic oxides Sr2MnSi2O7 and Ba2MnGe2O7

The causes for the three-dimensional magnetic ordering and the observed spin orientation of the layered oxides Sr₂MnSi₂O₇ and Ba₂MnGe₂O₇ were investigated by evaluating the spin exchange interactions and the preferred spin orientation on the basis of density functional calculations and by calculating the magnetic dipole–dipole interaction energies.     

Ground state of the quasi-1D compound BaVS3 resolved by resonant magnetic x-ray scattering

Resonant magnetic x-ray scattering near the vanadium L2,3-absorption edges has been used to investigate the low temperature magnetic structure of high quality BaVS3 single crystals. Below T(N)=31 K, the strong resonance revealed a triple-incommensurate magnetic ordering at the wave vector (0.226 0.226 ξ) in hexagonal notation, with ξ=0.033. The azimuthal-angle dependence of the scattering signal and time-dependent density functional theory simulations indicate an antiferromagnetic order within the ab plane with the spins polarized along a in the monoclinic structure.     

Mott gap excitations in twin-free YBa2Cu3O7-delta (Tc=93 K) studied by resonant inelastic x-ray scattering

Mott gap excitations in the optimally doped high-T(c) superconductor YBa(2)Cu(3)O(7-delta) (T(c)=93 K) have been studied by the resonant inelastic x-ray scattering method. Anisotropic spectra in the ab plane are observed in a twin-free crystal. The excitation from the one-dimensional CuO chain is enhanced at 2 eV near the zone boundary of the b* direction, while the excitation from the CuO2 plane is broad at 1.5-4 eV and almost independent of the momentum transfer. Theoretical calculations based on the one-dimensional and two-dimensional Hubbard model reproduces the observed spectra when different values of the on-site Coulomb energy are assumed. The Mott gap of the CuO chain site is found to be much smaller than that of the CuO2 plane site.     

Magnetic excitation spectra of Sr2IrO4 probed by resonant inelastic x-ray scattering: establishing links to cuprate superconductors

We used resonant inelastic x-ray scattering to reveal the nature of magnetic interactions in Sr2IrO4, a 5d transition-metal oxide with a spin-orbit entangled ground state and J(eff)=1/2 magnetic moments. The magnon dispersion in Sr2IrO4 is well-described by an antiferromagnetic Heisenberg model with an effective spin one-half on a square lattice, which renders the low-energy effective physics of Sr2IrO4 much akin to that in superconducting cuprates. This point is further supported by the observation of exciton modes in Sr2IrO4, whose dispersion is strongly renormalized by magnons, which can be understood by analogy to hole propagation in the background of antiferromagnetically ordered spins in the cuprates.     

Temperature dependence of the electronic structure of Sr14Cu24O41 studied by resonant inelastic X-ray scattering

We report a resonant inelastic X-ray scattering (RIXS) study of charge excitations in the two-leg ladder Sr₁₄Cu₂₄O₄₁. RIXS spectra at 1–5 eV are found to be dependent on temperature. An intraband excitation of the ladder, which appears as a continuum intensity below the Mott gap, decreases in intensity with temperature. Because the intraband excitation is related to the dynamics of doped holes in the ladder, its decrease of the intraband excitation is attributed to the reduction of the mobile holes in the ladder at low temperature.     

On the magnetic structure of PrMn2O5: a neutron diffraction study

The long-range magnetic ordering of PrMn(2)O(5) has been studied on polycrystalline samples from neutron diffraction and specific heat measurements. The onset of antiferromagnetic ordering is observed at T(N) ≈ 25 K. In the temperature interval 18 K < T < 25 K the magnetic structure is defined by the propagation vector k(1) = (1/2,0,0). Below 18 K, some additional magnetic satellites appear in the NPD patterns, which are indexed with k(2) = (0,0,1/2). Therefore, below 18 K the magnetic structure consists of two independent magnetic domains, defined by the propagation vectors k(1) and k(2). The magnetic structure of the k(1)-domain is given by the basis vectors (C(x),0,0) and (C(x)',0,0) for Mn(4h) and Mn(4f), respectively. In the k(2)-domain, the magnetic structure is defined by the basis vectors (0,0,G(z)) and (F(x)',G(y)',0) for Mn(4h) and Mn(4f), respectively. At T = 1.5 K, for the magnetic phase associated with k(1), the magnetic moments of the Mn atoms at the 4h and 4f sites are 1.82(7) and 1.81(6) μ(B), respectively; for the magnetic phase associated with k(2), the magnetic moments for the Mn(4h) and Mn(4f) atoms are 0.59(5) and 2.62(5) μ(B), respectively.     

Gaplike excitations in the superconducting state of Bi2Sr2CaCu2O8 studied by resonant Raman scattering

We report on the response of the electronic continuum from inelastic light-scattering experiments over an extended energy range between 1.970 and 4.504 eV in the superconducting state of Bi2Sr2CaCu2O8. The formation of a substantial Raman feature at shifts below twice the superconducting gap as well as the additional weight above this energy are found to be strongly dependent on the incident photon energy. For excitation wavelengths observed in ultraviolet, we find an enhancement of the integrated spectral weight below T(c). The resulting composite feature shows three distinct resonances at 2.5, 3.3, and 3.8 eV. We strongly suggest that the superconductivity-induced changes are the result of both the opening of a superconducting gap and the appearance of a collective mode.     

High-resolution study of x-ray resonant Raman scattering at the K edge of silicon

We report on the first high-resolution measurements of the K x-ray resonant Raman scattering (RRS) in Si. The measured x-ray RRS spectra, interpreted using the Kramers-Heisenberg approach, revealed spectral features corresponding to electronic excitations to the conduction and valence bands in silicon. The total cross sections for the x-ray RRS at the 1s absorption edge and the 1s-3p excitation were derived. The Kramers-Heisenberg formalism was found to reproduce quite well the x-ray RRS spectra, which is of prime importance for applications of the total-reflection x-ray fluorescence technique.     

On the magnetic ordering of the high Tc superconductor GdBa2Cu3O7

The magnetically ordered state of GdBa₂Cu₃O₇ at low temperatures has been investigated using the extended Luttinger-Tisza method. It is found that the observed ordering of this compound can be explained by a purely dipole-dipole interaction. An estimate has been made of the internal magnetic field produced due to magnetic ordering of Gd metal ions at a copper site and it is found that the values are within the range of superconducting quenching field and may permit the coexistence of magnetic ordering and superconductivity.     

Polarized resonant inelastic x-ray scattering as an ultrafine probe of excited States of La2CuO4

X-ray absorption is the standard method to probe the unoccupied density of states at a given edge. Here we show that polarized resonant inelastic x-ray scattering in La2CuO4 at the Cu L edge is extremely sensitive to the environment of the Cu atom and the fine structure in the Cu 4p density of states. Combined ab initio and many-body cluster calculations, used for the first time in such a context, show remarkable agreement with experiment. In particular, we identify a nonlocal effect, namely, a transition to off-site Cu 3d states.     

Collapse of the magnetic gap of cuprate superconductors within a three-band model of resonant inelastic x-ray scattering

We present a three-band Hubbard Hamiltonian and the associated Cu Kappa-edge resonant inelastic x-ray scattering (RIXS) spectra for electron- and hole-doped cuprates over a wide range of energy and momentum transfers. By comparing computed spectra for the unfilled case with the corresponding results for 15% electron or hole doping at two different values of the effective Hubbard parameter , generic signatures of the collapse of the magnetic gap and the characteristic momentum dependencies and evolution of the spectra with doping are identified. Available RIXS data support the gap collapse scenario for electron-doped cuprates, but the situation in hole-doped systems is found to be less clear.