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- ItemOrdered states in the Kitaev-Heisenberg model: From 1D chains to 2D honeycomb(London : Nature Publishing Group, 2018) Agrapidis, CliĆ² Efthimia; van den Brink, Jeroen; Nishimoto, SatoshiWe study the ground state of the 1D Kitaev-Heisenberg (KH) model using the density-matrix renormalization group and Lanczos exact diagonalization methods. We obtain a rich ground-state phase diagram as a function of the ratio between Heisenberg (Jā=ācosĻ) and Kitaev (Kā=āsinĻ) interactions. Depending on the ratio, the system exhibits four long-range ordered states: ferromagnetic-z, ferromagnetic-xy, staggered-xy, NĆ©el-z, and two liquid states: Tomonaga-Luttinger liquid and spiral-xy. The two Kitaev points Ļ=Ļ2 and Ļ=3Ļ2 are singular. The Ļ-dependent phase diagram is similar to that for the 2D honeycomb-lattice KH model. Remarkably, all the ordered states of the honeycomb-lattice KH model can be interpreted in terms of the coupled KH chains. We also discuss the magnetic structure of the K-intercalated RuCl3, a potential Kitaev material, in the framework of the 1D KH model. Furthermore, we demonstrate that the low-lying excitations of the 1D KH Hamiltonian can be explained within the combination of the known six-vertex model and spin-wave theory.
- ItemStrongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3(London : Nature Publishing Group, 2016) Nishimoto, Satoshi; Katukuri, Vamshi M.; Yushankhai, Viktor; Stoll, Hermann; RƶĆler, Ulrich K.; Hozoi, Liviu; Rousochatzakis, Ioannis; van den Brink, JeroenIridium oxides with a honeycomb lattice have been identified as platforms for the much anticipated Kitaev topological spin liquid: the spin-orbit entangled states of Ir4+ in principle generate precisely the required type of anisotropic exchange. However, other magnetic couplings can drive the system away from the spin-liquid phase. With this in mind, here we disentangle the different magnetic interactions in Li2IrO3, a honeycomb iridate with two crystallographically inequivalent sets of adjacent Ir sites. Our ab initio many-body calculations show that, while both Heisenberg and Kitaev nearest-neighbour couplings are present, on one set of IrāIr bonds the former dominates, resulting in the formation of spin-triplet dimers. The triplet dimers frame a strongly frustrated triangular lattice and by exact cluster diagonalization we show that they remain protected in a wide region of the phase diagram.
- ItemTheoretical approach to resonant inelastic X-ray scattering in iron-based superconductors at the energy scale of the superconducting gap(London : Nature Publishing Group, 2016) Marra, Pasquale; van den Brink, Jeroen; Sykora, SteffenWe develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based super-conductors. Taking into account all relevant orbital states as well as their specific content along the Fermi surface we evaluate the charge and spin dynamical structure factors for the compounds LaOFeAs and LiFeAs, based on tight-binding models which are fully consistent with recent angle-resolved photoemission spectroscopy (ARPES) data. We find a characteristic intensity redistribution between charge and spin dynamical structure factors which discriminates between sign-reversing and sign-preserving quasiparticle excitations. Consequently, our results show that RIXS spectra can distinguish between sĀ± and s++ wave gap functions in the singlet pairing case. In addition, we find that an analogous intensity redistribution at small momenta can reveal the presence of a chiral p-wave triplet pairing.
- ItemKitaev exchange and field-induced quantum spin-liquid states in honeycomb Ī±-RuCl3(London : Nature Publishing Group, 2016) Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, LiviuLarge anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide Ī±-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.
- ItemElectron-lattice interactions strongly renormalize the charge-transfer energy in the spin-chain cuprate Li2 CuO2(London : Nature Publishing Group, 2016) Johnston, Steve; Monney, Claude; Bisogni, Valentina; Zhou, Ke-Jin; Kraus, Roberto; Behr, GĆ¼nter; Strocov, Vladimir N.; MĆ”lek, JiÅi; Drechsler, Stefan-Ludwig; Geck, Jochen; Schmitt, Thorsten; van den Brink, JeroenStrongly correlated insulators are broadly divided into two classes: MottāHubbard insulators, where the insulating gap is driven by the Coulomb repulsion U on the transition-metal cation, and charge-transfer insulators, where the gap is driven by the charge-transfer energy Ī between the cation and the ligand anions. The relative magnitudes of U and Ī determine which class a material belongs to, and subsequently the nature of its low-energy excitations. These energy scales are typically understood through the local chemistry of the active ions. Here we show that the situation is more complex in the low-dimensional charge-transfer insulator Li2CuO2, where Ī has a large non-electronic component. Combining resonant inelastic X-ray scattering with detailed modelling, we determine how the elementary lattice, charge, spin and orbital excitations are entangled in this material. This results in a large lattice-driven renormalization of Ī, which significantly reshapes the fundamental electronic properties of Li2CuO2.
- ItemCoupled multiple-mode theory for sĀ± pairing mechanism in iron based superconductors(London : Nature Publishing Group, 2016) Kiselev, M.N.; Efremov, D.V.; Drechsler, S.L.; van den Brink, Jeroen; Kikoin, K.We investigate the interplay between the magnetic and the superconducting degrees of freedom in unconventional multi-band superconductors such as iron pnictides. For this purpose a dynamical mode-mode coupling theory is developed based on the coupled Bethe-Salpeter equations. In order to investigate the region of the phase diagram not too far from the tetracritical point where the magnetic spin density wave, (SDW) and superconducting (SC) transition temperatures coincide, we also construct a Ginzburg-Landau functional including both SC and SDW fluctuations in a critical region above the transition temperatures. The fluctuation corrections tend to suppress the magnetic transition, but in the superconducting channel the intraband and interband contribution of the fluctuations nearly compensate each other.
- ItemCorrelation between topological band character and chemical bonding in a Bi14Rh3I9-based family of insulators(London : Nature Publishing Group, 2016) Rasche, Bertold; Isaeva, Anna; Ruck, Michael; Koepernik, Klaus; Richter, Manuel; van den Brink, JeroenRecently the presence of topologically protected edge-states in Bi14Rh3I9 was confirmed by scanning tunnelling microscopy consolidating this compound as a weak 3D topological insulator (TI). Here, we present a density-functional-theory-based study on a family of TIs derived from the Bi14Rh3I9 parent structure via substitution of Ru, Pd, Os, Ir and Pt for Rh. Comparative analysis of the band-structures throughout the entire series is done by means of a unified minimalistic tight-binding model that evinces strong similarity between the quantum-spin-Hall (QSH) layer in Bi14Rh3I9 and graphene in terms of -molecular orbitals. Topologically non-trivial energy gaps are found for the Ir-, Rh-, Pt- and Pd-based systems, whereas the Os- and Ru-systems remain trivial. Furthermore, the energy position of the metal -band centre is identified as the parameter which governs the evolution of the topological character of the band structure through the whole family of TIs. The -band position is shown to correlate with the chemical bonding within the QSH layers, thus revealing how the chemical nature of the constituents affects the topological band character.
- ItemMagnon spectrum of the helimagnetic insulator Cu2OSeO3(London : Nature Publishing Group, 2016) Portnichenko, P.Y.; RomhƔnyi, J.; Onykiienko, Y.A.; Henschel, A.; Schmidt, M.; Cameron, A.S.; Surmach, M.A.; Lim, J.A.; Park, J.T.; Schneidewind, A.; Abernathy, D.L.; Rosner, H.; van den Brink, Jeroen; Inosov, D.S.Complex low-temperature-ordered states in chiral magnets are typically governed by a competition between multiple magnetic interactions. The chiral-lattice multiferroic Cu2OSeO3 became the first insulating helimagnetic material in which a long-range order of topologically stable spin vortices known as skyrmions was established. Here we employ state-of-the-art inelastic neutron scattering to comprehend the full three-dimensional spin-excitation spectrum of Cu2OSeO3 over a broad range of energies. Distinct types of high- and low-energy dispersive magnon modes separated by an extensive energy gap are observed in excellent agreement with the previously suggested microscopic theory based on a model of entangled Cu4 tetrahedra. The comparison of our neutron spectroscopy data with model spin-dynamical calculations based on these theoretical proposals enables an accurate quantitative verification of the fundamental magnetic interactions in Cu2OSeO3 that are essential for understanding its abundant low-temperature magnetically ordered phases.
- ItemUnconventional superconductivity and interaction induced Fermi surface reconstruction in the two-dimensional Edwards model(London : Nature Publishing Group, 2016) Cho, Dai-Ning; van den Brink, Jeroen; Fehske, Holger; Becker, Klaus W.; Sykora, SteffenWe study the competition between unconventional superconducting pairing and charge density wave (CDW) formation for the two-dimensional Edwards Hamiltonian at half filling, a very general two-dimensional transport model in which fermionic charge carriers couple to a correlated background medium. Using the projective renormalization method we find that a strong renormalization of the original fermionic band causes a new hole-like Fermi surface to emerge near the center of the Brillouin zone, before it eventually gives rise to the formation of a charge density wave. On the new, disconnected parts of the Fermi surface superconductivity is induced with a sign-changing order parameter. We discuss these findings in the light of recent experiments on iron-based oxypnictide superconductors.
- ItemOrbital reconstruction in nonpolar tetravalent transition-metal oxide layers(London : Nature Publishing Group, 2015) Bogdanov, Nikolay A.; Katukuri, Vamshi M.; RomhĆ”nyi, Judit; Yushankhai, Viktor; Kataev, Vladislav; BĆ¼chner, Bernd; van den Brink, Jeroen; Hozoi, LiviuA promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and ligand distortions provides a knob for tuning the sequence of electronic levels even in intrinsically stacked oxides. We resolve in this regard the d-level structure of layered Sr2IrO4 by electron spin resonance. While canonical ligand-field theory predicts g