Using x-ray absorption and resonant inelastic x-ray scattering, charge dynamics at and near the Fe L edges is investigated in Fe pnictide materials, and contrasted to that measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. Best agreement with experiment is obtained using Hubbard parameters U 2eV and J ≈ 0.8eV.

The large variations in T c across the cuprate families is one of the major unsolved puzzles in condensed matter physics and is poorly understood. Although there appears to be a great deal of universality in the cuprates, several orders of magnitude changes in T c can be achieved through changes in the chemical composition and structure of the unit cell. In this paper we formulate a systematic examination of the variations in electron-phonon coupling to oxygen phonons in the cuprates, incorporating a number of effects arising from several aspects of chemical composition and doping across cuprate families. It is argued that the electronphonon coupling is a very sensitive probe of the material-dependent variations in chemical structure, affecting the orbital character of the band crossing the Fermi level, the strength of local electric fields arising from structural-induced symmetry breaking, doping-dependent changes in the underlying band structure, and ionicity of the crystal governing the ability of the material to screen c-axis perturbations. Using electrostatic Ewald calculations and known experimental structural data, we establish a connection between the material's maximal T c at optimal doping and the strength of coupling to c-axis modes. We demonstrate that materials with the largest coupling to the out-of-phase bond-buckling ͑B 1g ͒ oxygen phonon branch also have the largest T c 's. In light of this observation we present model T c calculations using a two-well model where phonons work in conjunction with a dominant pairing interaction, presumably due to spin fluctuations, indicating how phonons can generate sizeable enhancements to T c despite the relatively small coupling strengths. Combined, these results can provide a natural framework for understanding the doping and material dependence of T c across the cuprates.

We investigate magnetic excitations in the spin-ladder compound Sr 14 Cu 24 O 41 using high-resolution Cu L 3 edge resonant inelastic x-ray scattering (RIXS). Our findings demonstrate that RIXS couples to two-triplon collective excitations. In contrast to inelastic neutron scattering, the RIXS cross section changes only moderately over the entire Brillouin zone, revealing high sensitivity also at small momentum transfers, allowing determination of the two-triplon energy gap as 100 AE 30 meV. Our results are backed by calculations within an effective Hubbard model for a finite-size cluster, and confirm that optical selection rules are obeyed for excitations from this spherically symmetric quantum spin-liquid ground state. DOI: 10.1103/PhysRevLett.103.047401 PACS numbers: 78.70.En, 71.10.Pm, 75.25.+z, 75.30.Ds Collective excitations in strongly correlated electron materials remain a pivotal challenge in contemporary solid state physics. It is widely debated whether magnetic excitations provide the pairing interaction in the hightemperature and unconventional superconductors [1,2]. From that perspective quantum spin systems attract considerable interest. While most such materials, e.g., the cuprate superconductors, exhibit enormous complexity, the two-leg spin ladder is easier to tract theoretically [3][4][5][6]. It consists of two parallel chains (legs) with a transverse (rung) exchange coupling. This system features a singlet ground state and dispersive triplet excitations (triplons), that both have quantum mechanical origin without any classical counterpart. To date, mainly two techniques have been established as momentum-and energy-resolved probes of the dispersion of collective excitations: angleresolved photoelectron spectroscopy and inelastic neutron scattering (INS) for charge and spin degrees of freedom, respectively [7,8]. Because of the latest instrumental improvements [9,10], the energy scale of magnetic exchange is becoming readily accessible for resonant inelastic x-ray scattering (RIXS) [11][12][13][14], which is promising to give information on both, spin and charge degrees of freedom, and in addition is an element-specific technique. Furthermore, RIXS requires only small sample volumes (<0:1 mm 3 ). Recent RIXS studies were performed on long-range ordered magnets with spin-wave excitations [15][16][17].In this Letter, we report a study of the two-leg quantum spin ladder Sr 14 Cu 24 O 41 [18,19] by means of momentumresolved high-resolution RIXS at the Cu L 3 edge. Given that Cu L 3 scattering experiments have been already shown to contain valuable information about the charge degrees of freedom [20], an outstanding question we would like to address here is: how can RIXS provide information on magnetic excitations from a quantum ground state. In the ladder system of Sr 14 Cu 24 O 41 no symmetry breaking occurs-neither in spin-nor in real-space-in contrast to, e.g., a magnetically ordered state, where both symmetries are broken and the direction of the ordered moments dictates the quantization axi...

High-resolution x-ray absorption measurements reveal a rare-earth-dependent splitting of the Ni K edge in the insulating, charge-disproportionated state of the whole RNiO 3 perovskite family. The splitting is five times larger for LuNiO 3 ͓2.5͑1͒ eV͔ than for PrNiO 3 ͓0.5͑3͒ eV͔, suggesting that the charge transfer between Ni 3+␦ and Ni 3−␦ decreases by approaching the itinerant limit and is larger for the heavier lanthanides than suggested in previous studies. The spectroscopic signature of the two Ni sites remains visible above the metal-insulator transition, in agreement with the persistence of dynamic Ni 3+␦ / Ni 3−␦ charge fluctuations in the metallic phase. This last result generalizes the occurrence of charge disproportionation as alternative to Jahn-Teller distortions to the dynamic regime, giving further support to recent theoretical work ͓I.

Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO2, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the presence of several singlet phases between the SU(4) symmetric point and a ferromagnetic phase, a conclusion supported by exact diagonalizations of finite clusters. We argue that one of the phases, characterized by a large number of low-lying singlets associated to dimer coverings of the triangular lattice, could explain the properties of LiNiO2, while a ferro-orbital phase that lies nearby in parameter space leads to a new prediction for the magnetic properties of NaNiO2.

We show that spin S Heisenberg spin chains with an additional three-body interaction of the form (S i−1 · S i )(S i · S i+1 ) + h.c. possess fully dimerized ground states if the ratio of the three-body interaction to the bilinear one is equal to 1/(4S(S + 1) − 2). This result generalizes the MajumdarGhosh point of the J1 − J2 chain, to which the present model reduces for S = 1/2. For S = 1, we use the density matrix renormalization group method (DMRG) to show that the transition between the Haldane and the dimerized phases is continuous with central charge c = 3/2. Finally, we show that such a three-body interaction appears naturally in a strong-coupling expansion of the Hubbard model, and we discuss the consequences for the dimerization of actual antiferromagnetic chains. Introduction -Over the years, exact results have proved to be extremely useful in quantum and statistical physics [1,2]. In quantum magnetism, the Bethe ansatz solution of the spin-1/2 Heisenberg chain [3] has led to the first proof that the spectrum is gapless [4], and its extensions, e.g., to the S = 1 chain with bilinear and biquadratic interactions (BLBQ) with equal [5][6][7] or opposite [8,9] amplitudes has helped a lot to clarify the physics of that model. In quantum frustrated magnetism [10], cases where an exact expression for the ground state wave function can be obtained have also played a very important role. For instance, for the spin-1 Heisenberg chain, the exact ground state of the AKLT point [11] has been a milestone in the confirmation of Haldane's prediction that the spectrum of integer-S spin chains is gapped [12]. For spin-1/2 magnets, the first example of a gapped spectrum goes back to the Majumdar-Ghosh [13] (MG) point J 2 /J 1 = 1/2 of the J 1 − J 2 model defined by the Hamiltonian

We present an approach to computing multiplets for core spectroscopies, whereby the crystal field is constructed explicitly from the positions and charges of surrounding atoms. The simplicity of the input allows the consideration of crystal fields of any symmetry, and in particular facilitates the study of spectroscopic effects arising from low symmetry environments. The interplay between polarization directions and crystal field can also be conveniently investigated. The determination of the multiplets proceeds from a Dirac density functional atomic calculation, followed by the exact diagonalization of the Coulomb, spin-orbit and crystal field interactions for the electrons in the open shells. The eigenstates are then used to simulate X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering spectra. In examples ranging from high symmetry down to low symmetry environment, comparisons with experiments are done with unadjusted model parameters as well as with semi-empirically optimized ones. Furthermore, predictions for the RIXS of low-temperature MnO and for Dy in a molecular complex are proposed.

We present calculations for resonant inelastic x-ray scattering (RIXS) in edge-shared copper oxide systems, such as Li2CuO2 and CuGeO3, appropriate for hard x-ray scattering such as the copper K-edge. We perform exact diagonalizations of the multi-band Hubbard model and determine the energies, orbital character and resonance profiles of excitations which can be probed via RIXS. We find excellent agreement with recent results on Li2CuO2 and CuGeO3 in the 2-7 eV photon energy loss range.