arXiv subjects

Jeroen van den Brink

Publications and source records attributed to Jeroen van den Brink.

At least 253 records · Page 14Linked to original sources

arXiv2014

Kitaev interactions between j=1/2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations

Na$_2$IrO$_3$, a honeycomb 5$d^5$ oxide, has been recently identified as a potential realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of the three metal-metal links emerging out of a metal site, the Kitaev interaction connects only spin components perpendicular to the plaquette defined by the magnetic ions and two bridging ligands. The fact that reciprocally orthogonal spin components are coupled along the three different links leads to strong frustration effects and nontrivial physics. While the experiments indicate zigzag antiferromagnetic order in Na$_2$IrO$_3$, the signs and relative strengths of the Kitaev and Heisenberg interactions are still under debate. Herein we report results of ab initio many-body electronic structure calculations and establish that the nearest-neighbor exchange is strongly anisotropic with a dominant ferromagnetic Kitaev part, whereas the Heisenberg contribution is significantly weaker and antiferromagnetic. The calculations further reveal a strong sensitivity to tiny structural details such as the bond angles. In addition to the large spin-orbit interactions, this strong dependence on distortions of the Ir$_2$O$_2$ plaquettes singles out the honeycomb 5$d^5$ oxides as a new playground for the realization of unconventional magnetic ground states and excitations in extended systems.

cond-mat.str-el↗

arXiv2013

Microscopic origin of spin-orbital separation in Sr2CuO3

Recently performed resonant inelastic x-ray scattering experiment (RIXS) at the copper L3 edge in the quasi-1D Mott insulator Sr2CuO3 has revealed a significant dispersion of a single orbital excitation (orbiton). This large and unexpected orbiton dispersion has been explained using the concept of spin-orbital fractionalization in which orbiton, which is intrinsically coupled to the spinon in this material, liberates itself from the spinon due to the strictly 1D nature of its motion. Here we investigate this mechanism in detail by: (i) deriving the microscopic spin-orbital superexchange model from the charge transfer model for the CuO3 chains in Sr2CuO3, (ii) mapping the orbiton motion in the obtained spin-orbital model into a problem of a single hole moving in an effective half-filled antiferromagnetic chain t-J model, and (iii) solving the latter model using the exact diagonalization and obtaining the orbiton spectral function. Finally, the RIXS cross section is calculated based on the obtained orbiton spectral function and compared with the RIXS experiment.

cond-mat.str-el↗

arXiv2013

Determinant quantum Monte Carlo study of exciton condensation in the bilayer Hubbard model

We studied the possibility of exciton condensation in a strongly correlated bilayer extended Hubbard model using Determinant Quantum Monte Carlo. To model both the onsite repulsion U and the interlayer interaction V we introduced a novel update scheme extending the standard Sherman-Morrison update. We observe that the sign problem increases dramatically with the inclusion of the interlayer interaction V, which prohibits at this stage a unequivocal conclusion regarding the presence of exciton condensation. However, enhancement of the interlayer tunneling results suggest that the strongest exciton condensation tendency lies around 10-20 % p/n-doping. Magnetic properties and conductivity turn out to be relatively independent of the interlayer interaction.

cond-mat.str-el↗

arXiv2013

Exciton condensation in strongly correlated electron bilayers

We studied the possibility of exciton condensation in Mott insulating bilayers. In these strongly correlated systems an exciton is the bound state of a double occupied and empty site. In the strong coupling limit the exciton acts as a hard-core boson. Its physics are captured by the exciton t-J model, containing an effective XXZ model describing the exciton dynamics only. Using numerical simulations and analytical mean field theory we constructed the ground state phase diagram. Three homogeneous phases can be distinguished: the antiferromagnet, the exciton checkerboard crystal and the exciton superfluid. For most model parameters, however, we predict macroscopic phase separation between these phases. The exciton superfluid exists only for large exciton hopping energy. Additionally we studied the collective modes and susceptibilities of the three phases. In the superfluid phase we find the striking feature that the bandwidth of the spin-triplet excitations, potentially detectable by resonant inelastic x-ray scattering (RIXS), is proportional to the superfluid density. The superfluid phase mode is visible in the charge susceptibility, measurable by RIXS or electron energy loss spectroscopy (EELS).

cond-mat.str-el↗

arXiv2013

Enhancement of spin propagation due to interlayer exciton condensation

We show that an interlayer exciton condensate doped into a strongly correlated Mott insulator exhibits a remarkable enhancement of the bandwidth of the magnetic excitations (triplons). This triplon is visible in the dynamical magnetic susceptibility and can be measured using resonant inelastic X-ray scattering. The bandwidth of the triplon scales with the exciton superfluid density, but only in the limit of strong correlations. As such the triplon bandwidth acts as a probe of exciton-spin interactions in the condensate.

cond-mat.str-el↗

arXiv2013

High-pressure cupric oxide: a room-temperature multiferroic

Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of fundamental interest for the development of multi-state memory devices that allow for electrical writing and non-destructive magnetic read-out operation. The great challenge is to create multiferroic materials that operate at room-temperature and have a large ferroelectric polarization P. Cupric oxide, CuO, is promising because of its large P ~ 10^{2} μC.m^{-2}, but is unfortunately only multiferroic in a temperature range of 20 K, from 210 to 230 K. Here, using a combination of density functional theory and Monte Carlo calculations, we establish that pressure-driven phase competition induces a giant stabilization of the multiferroic phase of CuO, which at 20-40 GPa becomes stable in a domain larger than 300 K, from 0 to T > 300 K. Thus, under high-pressure, CuO is predicted to be a room-temperature multiferroic with large polarization.

cond-mat.mtrl-sci↗

arXiv2013

Femtosecond dynamics of magnetic excitations from resonant inelastic x-ray scattering in CaCu2O3

Taking spinon excitations in the quantum antiferromagnet CaCu2O3 as an example, we demonstrate that femtosecond dynamics of magnetic excitations can be probed by direct resonant inelastic x-ray scattering (RIXS). To this end, we isolate the contributions of single and double spin-flip excitations in experimental RIXS spectra, identify the physical mechanisms that cause them and determine their respective timescales. By comparing theory and experiment, we find that double spin flips need a finite amount of time to be generated, rendering them sensitive to the core-hole lifetime, whereas single spin flips are to a very good approximation independent of it. This shows that RIXS can grant access to time-domain dynamics of excitations and illustrates how RIXS experiments can distinguish between excitations in correlated electron systems based on their different time dependence.

cond-mat.str-el↗

arXiv2013

Absence of helical surface states in bulk semimetals with broken inversion symmetry

Whereas the concept of topological band-structures was developed originally for insulators with a bulk bandgap, it has become increasingly clear that the prime consequences of a non-trivial topology -- spin-momentum locking of surface states -- can also be encountered in gapless systems. Concentrating on the paradigmatic example of mercury chalcogenides HgX (X = Te, Se, S), we show that the existence of helical semimetals, i.e. semimetals with topological surface states, critically depends on the presence of crystal inversion symmetry. An infinitesimally small broken inversion symmetry (BIS) renders the helical semimetallic state unstable. The BIS is also very important in the fully gapped regime, renormalizing the surface Dirac cones in an anisotropic manner. As a consequence the handedness of the Dirac cones can be flipped by a biaxial stress field.

cond-mat.mes-hall↗

arXiv2013

Polymeric Frameworks as Organic Semiconductors with Controlled Electronic Properties

The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of these emerging systems requires a combination of both experimental and theoretical studies. Here, we investigated the electronic structures of two-dimensional polymeric frameworks based on triazine and benzene rings, by means of electrochemical techniques. The experimental density of states was obtained from quasi-open-circuit voltage measurements through galvanostatic intermittent titration technique, which we show to be in excellent agreement with first principles calculations performed for two and three-dimensional structures of these polymeric frameworks. These findings suggest that the electronic properties do not only depend on the number of stacked layers but also on the ratio of the different aromatic rings.

cond-mat.mtrl-sci↗

arXiv2013

Engineering topological surface-states: HgS, HgSe and HgTe

Using density functional electronic structure calculations, we establish the consequences of surface termination and modification on protected surface-states of metacinnabar (beta-HgS). Whereas we find that the Dirac cone is isotropic and well-separated from the valence band for the (110) surface, it is highly anisotropic at the pure (001) surface. We demonstrate that the anisotropy is modified by surface passivation because the topological surface-states include contributions from dangling bonds. Such dangling bonds exist on all pure surfaces within the whole class HgX with X = S, Se, or Te and directly affect the properties of the Dirac cone. Surface modifications also alter the spatial location (depth and decay length) of the topologically protected edge-states which renders them essential for the interpretation of photoemission data.

cond-mat.mes-hall↗

arXiv2013

Compass and Kitaev models -- Theory and Physical Motivations

Compass models are theories of matter in which the couplings between the internal spin (or other relevant field) components are inherently spatially (typically, direction) dependent. Compass-type interactions appear in diverse physical systems including Mott insulators with orbital degrees of freedom (where interactions sensitively depend on the spatial orientation of the orbitals involved), the low energy effective theories of frustrated quantum magnets, systems with strong spin-orbit couplings (such as the iridates), vacancy centers, and cold atomic gases. Kitaev's models, in particular the compass variant on the honeycomb lattice, realize basic notions of topological quantum computing. The fundamental inter-dependence between internal (spin, orbital, or other) and external (i.e., spatial) degrees of freedom which underlies compass models generally leads to very rich behaviors including the frustration of (semi-)classical ordered states on non-frustrated lattices and to enhanced quantum effects prompting, in certain cases, the appearance of zero temperature quantum spin liquids. As a consequence of these frustrations, new types of symmetries and their associated degeneracies may appear. These intermediate symmetries lie midway between the extremes of global symmetries and local gauge symmetries and lead to effective dimensional reductions. We review compass models in a unified manner, paying close attention to exact consequences of these symmetries, and to thermal and quantum fluctuations that stabilize orders via order out of disorder effects. We review non-trivial statistics and the appearance of topological quantum orders in compass systems in which, by virtue of their intermediate symmetry standard orders do not arise. This is complemented by a survey of numerical results. Where appropriate theoretical and experimental results are compared.

cond-mat.str-el↗

arXiv2013

Stacked topological insulator built from bismuth-based graphene sheet analogues

Commonly materials are classified as either electrical conductors or insulators. The theoretical discovery of topological insulators (TIs) in 2005 has fundamentally challenged this dichotomy. In a TI, spin-orbit interaction generates a non-trivial topology of the electronic band-structure dictating that its bulk is perfectly insulating, while its surface is fully conducting. The first TI candidate material put forward -graphene- is of limited practical use since its weak spin-orbit interactions produce a band-gap of ~0.01K. Recent reinvestigation of Bi2Se3 and Bi2Te3, however, have firmly categorized these materials as strong three-dimensional TI's. We have synthesized the first bulk material belonging to an entirely different, weak, topological class, built from stacks of two-dimensional TI's: Bi14Rh3I9. Its Bi-Rh sheets are graphene analogs, but with a honeycomb net composed of RhBi8-cubes rather than carbon atoms. The strong bismuth-related spin-orbit interaction renders each graphene-like layer a TI with a 2400K band-gap.

cond-mat.mtrl-sci↗

arXiv2013

The fundamental differences between Quantum Spin Hall edge-states at zig-zag and armchair terminations of honeycomb and ruby nets

Combining an analytical and numerical approach we investigate the dispersion of the topologically protected spin-filtered edge-states of the Quantum Spin Hall state on honeycomb and ruby nets with zigzag (ZZ) and armchair (AC) edges. We show that the Fermi velocity of the helical edge-states on ZZ edges increases linearly with the strength of the spin-orbit coupling (SOC) whereas for AC edges the Fermi velocity is independent of the SOC. Also the decay length of edge states into the bulk is dramatically different for AC and ZZ edges, displaying an inverse functional dependence on the SOC.

cond-mat.mes-hall↗

arXiv2013

Interplay of inter-chain interactions and exchange anisotropy: Stability of multipolar states in quasi-1D quantum helimagnets

We quantify the instability towards the formation of multipolar states in coupled spin-1/2 chain systems with a frustrating J1-J2 exchange, in parameter regimes that are of directly relevance to edge-shared cuprate spin-chain compounds. Three representative types of inter-chain coupling and the presence of uniaxial exchange anisotropy are considered. The magnetic phase diagrams are determined by Density Matrix Renormalization Group calculations and completed by exact analytic results for the nematic and dipolar phases. We establish that the residual couplings strongly affect the pitch of spiral states and their instability to multipolar phases. Our theoretical results bring to the fore novel candidate materials close to quantum nematic/triatic ordering.

cond-mat.str-el↗

arXiv2013

Magnetic state of pyrochlore Cd2Os2O7 emerging from strong competition of ligand distortions and longer-range crystalline anisotropy

By many-body quantum-chemical calculations, we investigate the role of two structural effects - local ligand distortions and the anisotropic Cd-ion coordination - on the magnetic state of Cd2Os2O7, a spin S=3/2 pyrochlore. We find that these effects strongly compete, rendering the magnetic interactions and ordering crucially depend on these geometrical features. Without trigonal distortions a large easy-plane magnetic anisotropy develops. Their presence, however, reverses the sign of the zero-field splitting and causes a large easy-axis anisotropy (D = -6.8 meV), which in conjunction with the antiferromagnetic exchange interaction (J = 6.4 meV) stabilizes an all-in/all-out magnetic order. The competition uncovered here is a generic feature of pyrochlore magnets.

cond-mat.str-el↗

arXiv2013

Plaquette-RVB state in the Frustrated Honeycomb Antiferromagnet

We study the proposed plaquette-RVB (pRVB) state in the honeycomb lattice $J_1-J_2$ model with frustration arising from next-nearest neighbour interactions. Starting with the limit of decoupled hexagons, we develop a plaquette operator approach to describe the pRVB state and its low energy excitations. Our calculation clarifies that the putative pRVB state necessarily has f-wave symmetry - the plaquette wavefunction is an antisymmetric combination of the Kekulé structures. We estimate the plaquette ordering amplitude, ground state energy and spin gap as a function of $J_2/J_1$. The pRVB state is most stable around $J_2/J_1 \sim 0.25$. We identify the wavevectors of the lowest triplet excitations, which can be verified using exact diagonalization or DMRG studies. When $J_2$ is reduced, we can have either a deconfined Quantum Phase Transition (QPT) or a first-order transition into a Néel state. When $J_2$ is increased, we surmise that the system undergoes a first order phase transition into a state which breaks lattice rotational symmetry.

cond-mat.str-el↗

arXiv2013

Interband Quasiparticle Scattering in Superconducting LiFeAs Reconciles Photoemission and Tunneling Measurements

Several angle resolved photoemission spectroscopy (ARPES) studies reveal a poorly nested Fermi surface of LiFeAs, far away from a spin density wave instability, and clear-cut superconducting gap anisotropies. On the other hand a very different, more nested Fermi surface and dissimilar gap anisotropies have been obtained from quasiparticle interference (QPI) data, which were interpreted as arising from intraband scattering within hole-like bands. Here we show that this ARPES-QPI paradox is completely resolved by interband scattering between the hole-like bands. The resolution follows from an excellent agreement between experimental quasiparticle scattering data and T-matrix QPI calculations (based on experimental band structure data), which allows disentangling interband and intraband scattering processes.

cond-mat.supr-con↗

arXiv2013

Deconfined criticality in the frustrated Heisenberg honeycomb antiferromagnet

Using the density-matrix renormalization group, we determine the phase diagram of the spin 1/2 Heisenberg antiferromagnet on a honeycomb lattice with a nearest neighbor interaction J1 and a frustrating, next-neighbor exchange J2. As frustration increases, the ground state exhibits Neel, plaquette and dimer orders, with critical points at J2/J1 = 0.22 and 0.35. We observe that both the spin gap and the corresponding order parameters vanish continuously at both the critical points, indicating the presence of deconfined quantum criticality.

cond-mat.str-el↗