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- ItemMomentum space entanglement from the Wilsonian effective action(Woodbury, NY : Inst., 2022) Martins Costa, Matheus H.; van den Brink, Jeroen; Nogueira, Flavio S.; Krein, Gastão I.The entanglement between momentum modes of a quantum field theory at different scales is not as well studied as its counterpart in real space, despite the natural connection with the Wilsonian idea of integrating out the high-momentum degrees of freedom. Here, we push such a connection further by developing a novel method to calculate the Rényi and entanglement entropies between slow and fast modes, which is based on the Wilsonian effective action at a given scale. This procedure is applied to the perturbative regime of some scalar theories, comparing the lowest-order results with those from the literature and interpreting them in terms of Feynman diagrams. This method is easily generalized to higher-order or nonperturbative calculations. It has the advantage of avoiding matrix diagonalizations of other techniques.
- ItemIntercalant-mediated Kitaev exchange in Ag3LiIr2O6(College Park, MD : APS, 2022) Yadav, Ravi; Reja, Sahinur; Ray, Rajyavardhan; van den Brink, Jeroen; Nishimoto, Satoshi; Yazyev, Oleg V.The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body quantum chemistry methods and exact diagonalization techniques. Our calculations establish a dominant bond dependent ferromagnetic Kitaev exchange between Ir sites and find that the inclusion of Ag 4d orbitals in the configuration interaction calculations strikingly enhances the Kitaev exchange. Furthermore, using exact diagonalization of the nearest-neighbor fully anisotropic J−K−Γ Hamiltonian, we obtain the magnetic phase diagram as a function of further neighbor couplings. We find that the antiferromagnetic off-diagonal coupling stabilizes long range order, but the structure factor calculations suggest that the material is very close to the quantum spin liquid phase and the ordered state can easily collapse into a liquid by small perturbations such as structural distortion or bond disorder.
- ItemObservation of orbital order in the van der Waals material 1T−TiSe2(College Park, MD : APS, 2022) Peng, Yingying; Guo, Xuefei; Xiao, Qian; Li, Qizhi; Strempfer, Jörg; Choi, Yongseong; Yan, Dong; Luo, Huixia; Huang, Yuqing; Jia, Shuang; Janson, Oleg; Abbamonte, Peter; van den Brink, Jeroen; van Wezel, JasperBesides magnetic and charge order, regular arrangements of orbital occupation constitute a fundamental order parameter of condensed matter physics. Even though orbital order is difficult to identify directly in experiments, its presence was firmly established in a number of strongly correlated, three-dimensional Mott insulators. Here, reporting resonant x-ray-scattering experiments on the layered van der Waals compound 1T-TiSe2, we establish that the known charge density wave in this weakly correlated, quasi-two-dimensional material corresponds to an orbital ordered phase. Our experimental scattering results are consistent with first-principles calculations that bring to the fore a generic mechanism of close interplay between charge redistribution, lattice displacements, and orbital order. It demonstrates the essential role that orbital degrees of freedom play in TiSe2, and their importance throughout the family of correlated van der Waals materials.
- ItemChirality flip of Weyl nodes and its manifestation in strained MoTe2(College Park, MD : APS, 2021) Könye, Viktor; Bouhon, Adrien; Fulga, Ion Cosma; Slager, Robert-Jan; van den Brink, Jeroen; Facio, Jorge I.Due to their topological charge, or chirality, the Weyl cones present in topological semimetals are considered robust against arbitrary perturbations. One well-understood exception to this robustness is the pairwise creation or annihilation of Weyl cones, which involves the overlap of two oppositely charged nodes in energy and momentum. Here we show that their topological charge can in fact change sign, in a process that involves the merging of not two, but three Weyl nodes. This is facilitated by the presence of rotation and time-reversal symmetries, which constrain the relative positions of Weyl cones in momentum space. We analyze the chirality flip process, showing that transport properties distinguish it from the conventional, double Weyl merging. Moreover, we predict that the chirality flip occurs in MoTe$_2$, where experimentally accessible strain leads to the merging of three Weyl cones close to the Fermi level. Our work sets the stage to further investigate and observe such chirality flipping processes in different topological materials.
- ItemUnraveling the Orbital Physics in a Canonical Orbital System KCuF3(College Park, Md. : APS, 2021) Li, Jiemin; Xu, Lei; Garcia-Fernandez, Mirian; Nag, Abhishek; Robarts, H.C.; Walters, A.C.; Liu, X.; Zhou, Jianshi; Wohlfeld, Krzysztof; van den Brink, Jeroen; Ding, Hong; Zhou, Ke-JinWe explore the existence of the collective orbital excitations, orbitons, in the canonical orbital system KCuF3 using the Cu L3-edge resonant inelastic x-ray scattering. We show that the nondispersive high-energy peaks result from the Cu2+ dd orbital excitations. These high-energy modes display good agreement with the ab initio quantum chemistry calculation, indicating that the dd excitations are highly localized. At the same time, the low-energy excitations present clear dispersion. They match extremely well with the two-spinon continuum following the comparison with Müller ansatz calculations. The localized dd excitations and the observation of the strongly dispersive magnetic excitations suggest that the orbiton dispersion is below the resolution detection limit. Our results can reconcile with the strong local Jahn-Teller effect in KCuF3, which predominantly drives orbital ordering.
- ItemMagnetic warping in topological insulators(College Park, MD : APS, 2022) Naselli, Gabriele; Moghaddam, Ali G.; Di Napoli, Solange; Vildosola, Verónica; Fulga, Ion Cosma; van den Brink, Jeroen; Facio, Jorge I.We analyze the electronic structure of topological surface states in the family of magnetic topological insulators MnBi2nTe3n+1. We show that, at natural-cleavage surfaces, the Dirac cone warping changes its symmetry from hexagonal to trigonal at the magnetic ordering temperature. In particular, an energy splitting develops between the surface states of the same band index but opposite surface momenta upon formation of the long-range magnetic order. As a consequence, measurements of such energy splittings constitute a simple protocol to detect the magnetic ordering via the surface electronic structure, alternative to the detection of the surface magnetic gap. Interestingly, while the latter signals a nonzero surface magnetization, the trigonal warping predicted here is, in addition, sensitive to the direction of the surface magnetic flux. Our results may be particularly useful when the Dirac point is buried in the projection of the bulk states, caused by certain terminations of the crystal or in hole-doped systems, since in both situations the surface magnetic gap itself is not accessible in photoemission experiments.
- ItemAnomalous and anisotropic nonlinear susceptibility in the proximate Kitaev magnet α-RuCl3([London] : Nature Publishing Group, 2021) Holleis, Ludwig; Prestigiacomo, Joseph C.; Fan, Zhijie; Nishimoto, Satoshi; Osofsky, Michael; Chern, Gia-Wei; van den Brink, Jeroen; Shivaram, B.S.The leading order nonlinear (NL) susceptibility, χ3, in a paramagnet is negative and diverges as T → 0. This divergence is destroyed when spins correlate and the NL response provides unique insights into magnetic order. Dimensionality, exchange interaction, and preponderance of quantum effects all imprint their signatures in the NL magnetic response. Here, we study the NL susceptibilities in the proximate Kitaev magnet α-RuCl3, which differs from the expected antiferromagnetic behavior. For T < Tc = 7.5 K and field B in the ab-plane, we obtain contrasting NL responses in low (<2 T) and high field regions. For low fields, the NL behavior is dominated by a quadratic response (positive χ2), which shows a rapid rise below Tc. This large χ2 > 0 implies a broken sublattice symmetry of magnetic order at low temperatures. Classical Monte Carlo (CMC) simulations in the standard K − H − Γ model secure such a quadratic B dependence of M, only for T ≈ Tc with χ2 being zero as T → 0. It is also zero for all temperatures in exact diagonalization calculations. On the other hand, we find an exclusive cubic term (χ3) that describes the high field NL behavior well. χ3 is large and positive both below and above Tc crossing zero only for T > 50 K. In contrast, for B ∥ c-axis, no separate low/high field behaviors are measured and only a much smaller χ3 is apparent.
- ItemTunable chirality of noncentrosymmetric magnetic Weyl semimetals in rare-earth carbides([London] : Nature Publishing Group, 2022) Ray, Rajyavardhan; Sadhukhan, Banasree; Richter, Manuel; Facio, Jorge I.; van den Brink, JeroenEven if Weyl semimetals are characterized by quasiparticles with well-defined chirality, exploiting this experimentally is severely hampered by Weyl lattice fermions coming in pairs with opposite chirality, typically causing the net chirality picked up by experimental probes to vanish. Here, we show this issue can be circumvented in a controlled manner when both time-reversal- and inversion symmetry are broken. To this end, we investigate chirality disbalance in the carbide family RMC2 (R a rare-earth and M a transition metal), showing several members to be Weyl semimetals. Using the noncentrosymmetric ferromagnet NdRhC2 as an illustrating example, we show that an odd number of Weyl nodes can be stabilized at its Fermi surface by properly tilting its magnetization. The chiral configuration endows a topological phase transition as the Weyl node transitions across the Fermi sheets, which triggers interesting chiral electromagnetic responses. Further, the tilt direction determines the sign of the resulting net chirality, opening up a simple route to control its sign and strength.
- ItemDifferent types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect(London : Nature Publ. Group, 2021) Zhang, Yang; Xu, Qiunan; Koepernik, Klaus; Rezaev, Roman; Janson, Oleg; Železný, Jakub; Jungwirth, Tomáš; Felser, Claudia; van den Brink, Jeroen; Sun, YanSpin Hall effect (SHE) has its special position in spintronics. To gain new insight into SHE and to identify materials with substantial spin Hall conductivity (SHC), we performed high-precision high-throughput ab initio calculations of the intrinsic SHC for over 20,000 nonmagnetic crystals. The calculations revealed a strong relationship between the magnitude of the SHC and the crystalline symmetry, where a large SHC is typically associated with mirror symmetry-protected nodal line band structures. This database includes 11 materials with an SHC comparable to or even larger than that of Pt. Materials with different types of spin currents were additionally identified. Furthermore, we found that different types of spin current can be obtained by rotating applied electrical fields. This improves our understanding and is expected to facilitate the design of new types of spin-orbitronic devices.
- ItemEvidence for a percolative Mott insulator-metal transition in doped Sr2IrO4(College Park, MD : APS, 2021) Sun, Zhixiang; Guevara, Jose M.; Sykora, Steffen; Pärschke, Ekaterina M.; Manna, Kaustuv; Maljuk, Andrey; Wurmehl, Sabine; van den Brink, Jeroen; Büchner, Bernd; Hess, ChristianDespite many efforts to rationalize the strongly correlated electronic ground states in doped Mott insulators, the nature of the doping-induced insulator-to-metal transition is still a subject under intensive investigation. Here, we probe the nanoscale electronic structure of the Mott insulator Sr2IrO4−δ with low-temperature scanning tunneling microscopy and find an enhanced local density of states (LDOS) inside the Mott gap at the location of individual defects which we interpret as defects at apical oxygen sites. A chiral behavior in the topography for those defects has been observed. We also visualize the local enhanced conductance arising from the overlapping of defect states which induces finite LDOS inside of the Mott gap. By combining these findings with the typical spatial extension of isolated defects of about 2 nm, our results indicate that the insulator-to-metal transition in Sr2IrO4−δ could be percolative in nature.