SEARCH · Engineering Papers
Results for “Mott Insulator”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Towards cubic symmetry for Ir 4 + : Structure and magnetism of the antifluorite K 2 IrBr 6
Here, crystal structure, electronic state of Ir 4 + , and magnetic properties of the antifluorite compound K 2 IrBr 6 are studied using high-resolution synchrotron x-ray diffraction, resonant inelastic x-ray scattering (RIXS), thermodynamic and transport measurements, and ab initio calculations. The crystal symmetry is reduced from cubic at room temperature to tetragonal below 170 K and eventually to monoclinic below 122 K. These changes are tracked by the evolution of the noncubic crystal-field splitting Δ measured by RIXS. Nonmonotonic changes in Δ are ascribed to the competing effects of the tilt, rotation, and deformation of the IrBr 6 octahedra as well as tetragonal strain on the electronic levels of Ir 4 + . The Néel temperature of T N = 11.9 K exceeds that of the isostructural K 2 IrCl 6 , and the magnitude of frustration on the fcc spin lattice decreases. We argue that the replacement of Cl by Br weakens electronic correlations and enhances magnetic couplings.
Foundations of variational discrete action theory
Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the variational discrete action theory (VDAT), which exploits the advantages of both paradigms in order to approximately solve the ground state of quantum Hamiltonians. VDAT consists of two central components: the sequential product density matrix (SPD) ansatz and a discrete action associated with the SPD. The SPD is a variational ansatz inspired by the Trotter decomposition and characterized by an integer $\mathscr{N}$, recovering many well-known variational wave functions, in addition to the exact solution for $\mathscr{N}$ = ∞. The discrete action describes all dynamical information of an effective integer time evolution with respect to the SPD. We generalize the path integral to our integer time formalism, which converts a dynamic correlation function in integer time to a static correlation function in a compound space. We also generalize the usual many-body Green's function formalism to integer time, which results in analogous but distinct mathematical structures, yielding integer time versions of the generating functional, Dyson equation, and Bethe-Salpeter equation. We prove that the SPD can be exactly evaluated in the multiband Anderson impurity model (AIM) by summing a finite number of diagrams. For the multiband Hubbard model, we prove that the self-consistent canonical discrete action approximation (SCDA), which is the integer time analog of the dynamical mean-field theory, exactly evaluates the SPD for d = ∞. VDAT within the SCDA provides an efficient yet reliable method for capturing the local physics of quantum lattice models, which will have broad applications for strongly correlated electron materials. More generally, VDAT should find applications in various many-body problems in physics.
Magnetic order of tetragonal CuO ultrathin films
Here, we present a detailed low-energy muon spin rotation and x-ray magnetic circular dichroism (XMCD) investigation of the magnetic structure in ultrathin tetragonal (T)-CuO films. The measured muon-spin polarization decay indicates an antiferromagnetic (AFM) order with a transition temperature higher than 200 K. The XMCD signal obtained around the CuL 2,3 edges indicates the presence of pinned Cu 2+ moments that are parallel to the sample surface, and additionally, isotropic paramagnetic moments. The pinning of some of the Cu moments is caused by an AFM ordering consisting of moments that lie most likely in plane of the film. Moreover, pinned moments show a larger orbital magnetic moment contribution with an approximate ratio of m orb /m spin =1.5, indicating that these spins are located at sites with reduced symmetry. Some fractions of the pinned moments remain pinned from an AFM background even at 360 K, indicating that T N >360K. We propose a simple model that explains these experimental findings, showing that the magnetic order of the T-CuO ultrathin films differs from the theoretical predictions.
Strange metal behavior of the Hall angle in twisted bilayer graphene
Twisted bilayer graphene (TBG) with interlayer twist angles near the magic angle ≈ 1.08° hosts flat bands and exhibits correlated states including Mott-like insulators, superconductivity, and magnetism. Additionally, a linear-in-temperature normal state resistivity in TBG has been attributed to an exotic Planckian dissipation mechanism but can be equally well explained in terms of conventional electron-phonon scattering. To address this issue, we perform combined temperature-dependent transport measurements of both the longitudinal and Hall resistivities in near-magic-angle TBG. While the observed longitudinal resistivity follows linear temperature T dependence consistent with previous reports, the Hall resistance shows an anomalous T dependence with the cotangent of the Hall angle cot Θ H ∝T 2 . Boltzmann theory for quasiparticle transport predicts that both the resistivity and cot Θ H should have the same T dependence, contradicting the observed behavior. This failure of quasiparticle-based theories is reminiscent of other correlated strange metals such as cuprates.
Optical magnons with dominant bond-directional exchange interactions in the honeycomb lattice iridate α — Li 2 IrO 3
We have used resonant inelastic x-ray scattering to reveal optical magnons in a honeycomb lattice iridate α - Li 2 IrO 3 . The spectrum in the energy region 20–25 meV exhibits momentum dependence, of which energy is highest at the location of the magnetic Bragg peak, ( h , k ) = ( ± 0.32 , 0 ) , and lowered toward ( 0 , 0 ) and ( ± 1 , 0 ) . We compare our data with a linear spin-wave theory based on a generic nearest-neighbor spin model. We find that a dominant bond-directional Kitaev interaction of order 20 meV is required to explain the energy scale observed in our study. The observed excitations are understood as stemming from optical magnon modes whose intensity is modulated by a structure factor, resulting in the apparent momentum dependence. We also observed diffuse magnetic scattering arising from the short-range magnetic correlation well above T N . In contrast to Na 2 IrO 3 , this diffuse scattering lacks the C 3 rotational symmetry of the honeycomb lattice, suggesting that the bond anisotropy is far from negligible in α - Li 2 IrO 3 .
Implications of second harmonic generation for hidden order in Sr 2 CuO 2 Cl 2
Sr 2 CuO 2 Cl 2 (SCOC) is a model undoped cuprate with I4/mmm crystallographic symmetry, and a simple magnetic space group CAmca with associated magnetic point group mmm1'. However, recent second harmonic spectroscopy in the antiferromagnetic phase has challenged this picture, suggesting instead a magnetic point group 4/mm'm' that coexists with the antiferromagnetism and breaks the two orthogonal mirror planes containing the tetragonal c axis. Here, we analyze the symmetry of SCOC in light of the second harmonic results, and discuss possible ground states that are consistent with the data.
Enhanced orbital anisotropy through the proximity to a SrTiO 3 layer in the perovskite iridate superlattices
We have used angle-dependent soft x-ray absorption spectroscopy (XAS) at the O K edge and first-principles calculations to investigate the electronic structures of iridate-based superlattices ( SrIr O 3 ) m / ( SrTi O 3 ) ( m = 1 , 2, 3, and ∞). We focus on the pre-edge Ir 5 d t 2 g – O 2 p orbital hybridization feature in the XAS spectra. By varying the measurement geometry relative to the incident photon polarization, we are able to extract the dichroic contrast and observe the systematic increase in the anisotropy of Ir 5 d orbitals as m decreases. First-principles calculations elucidate the orbital anisotropy coming mainly from the enhanced out-of-plane compression of Ir O 6 octahedra in the SrIr O 3 layers that are adjacent to the inserted SrTi O 3 layers. As m decreases, the increased volume fraction of these interfacial SrIr O 3 layers and their contact with the SrTi O 3 layers within the ( SrIr O 3 ) m / ( SrTi O 3 ) supercell lead to enhanced orbital anisotropy. Furthermore, the tilt and rotation of Ir O 6 octahedra are shown to be essential to understand the subtle orbital anisotropy in these superlattices, and constraining these degrees of freedom will give an incorrect trend. Overall, our results demonstrate that the structural constraint from the inserted SrTi O 3 layers, in addition to other electronic means such as polar interface and charge transfer, can serve as a knob to control the orbital degree of freedom in these iridate-based superlattices.
Ferromagnetism and doublon localization in a Wannier-Hubbard chain
We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.
Magnetic excitations in the square-lattice iridate Ba 2 IrO 4
Here, we report a resonant inelastic x-ray scattering investigation of ultrathin epitaxial films of Ba 2 IrO 4 , and compare their low-energy magnetic and spin-orbit excitations to those of their sister compound Sr 2 IrO 4 . Due to the 180° Ir-O-Ir bond, the bandwidth of the magnon and spin orbiton is significantly larger in Ba 2 IrO 4 , making it difficult to describe these two types of excitations as separate well-defined quasiparticles. Both types of excitations are found to be quite sensitive to the effect of epitaxial strain. In addition, we find that the f-level inversion observed in Sr 2 IrO 4 is absent in Ba 2 IrO 4 , as predicted in recent theoretical studies. Our results illustrate that the magnetic properties of Ba 2 IrO 4 are substantially different from those of Sr 2 IrO 4 , suggesting that these materials need to be examined more carefully with electron itinerancy taken into account.
Spin canting and lattice symmetry in La 2 CuO 4
While the dominant magnetic interaction in La 2 CuO 4 is superexchange between nearest-neighbor Cu moments, the pinning of the spin direction depends on weak anisotropic effects associated with spin-orbit coupling. The symmetry of the octahedral tilt pattern allows an out-of-plane canting of the Cu spins, which is compensated by an opposite canting in nearest-neighbor layers. A strong magnetic field applied perpendicular to the planes can alter the spin canting pattern to induce a weak ferromagnetic phase. In light of recent evidence that the lattice symmetry is lower than originally assumed, we take another look at the nature of the field-induced spin-rotation transition. Comparing low-temperature neutron diffraction intensities for several magnetic Bragg peaks measured in fields of 0 and 14 T, we find that a better fit is provided by a model in which spins rotate within both neighboring planes but by different amounts, resulting in a noncollinear configuration. Finally, this model allows a more consistent relationship between lattice symmetry and spin orientation at all Cu sites.
Phase transitions and spin state of iron in FeO under the conditions of Earth's deep interior
Explore the source record for details and available documents.
Gauge constrained algorithm of variational discrete action theory at N = 3 for the multiorbital Hubbard model
The recently developed variational discrete action theory (VDAT) provides a systematic variational approach to the ground state of the quantum many-body problem, where the quality of the solution is controlled by an integer N, and increasing N monotonically approaches the exact solution. VDAT can be exactly evaluated in the d = ∞ multiorbital Hubbard model using the self-consistent canonical discrete action theory (SCDA), which requires a self-consistency condition for the integer time Green's functions. Previous work demonstrates that N = 3 accurately captures multiorbital Mott/Hund physics at a cost similar to the Gutzwiller approximation. Here we employ a gauge constraint to automatically satisfy the self-consistency condition of the SCDA at N = 3, yielding an even more efficient algorithm with enhanced numerical stability. We derive closed form expressions of the gauge constrained algorithm for the multiorbital Hubbard model with general density-density interactions, allowing VDAT at N = 3 to be straightforwardly applied to the seven-orbital Hubbard model. We present results and a performance analysis using N = 2 and N = 3 for the SU(2N orb ) Hubbard model in d = ∞ with N orb = 2–8, and compare to numerically exact dynamical mean-field theory solutions where available. Finally, the developments in this work will greatly facilitate the application of VDAT at N = 3 to strongly correlated electron materials.
Fractionalized excitations probed by ultrasound
In this work, we study magnetoelastic interactions by means of ultrasound experiments in 𝛼−RuCl 3 —a prototypical material for the Kitaev spin model on the honeycomb lattice, with a possible spin-liquid state featuring Majorana fermions and ℤ 2 -flux excitations. We present results of the temperature and in-plane magnetic-field dependence of the sound velocity and sound attenuation for several longitudinal and transverse phonon modes propagating along high-symmetry crystallographic directions. A comprehensive data analysis above the magnetically ordered state provides strong evidence of phonon scattering by Majorana fermions. This scattering depends sensitively on the value of the phonon velocities relative to the characteristic velocity of the low-energy fermionic excitations describing the spin dynamics of the underlying Kitaev magnet. Moreover, our data displays a distinct reduction of anisotropy of the sound attenuation, consistent with the presence of thermally excited ℤ 2 visons. Here, we demonstrate the potential of phonon dynamics as a promising probe for uncovering fractionalized excitations in 𝛼−RuCl 3 and provide new insights into the 𝐻−𝑇 phase diagram of this material.
Disordered Weyl semimetal as an array of coupled Hubbard chains
We demonstrate that a disordered magnetic Weyl semimetal may be mapped onto a two-dimensional array of coupled replicated Hubbard chains, where the Hubbard 𝑈 is directly related to the variance of the disorder potential. This is a three-dimensional generalization of a similar mapping of the two-dimensional quantum Hall plateau transition to a one-dimensional Hubbard chain. Here, we demonstrate that this mapping leads to the conclusion that the Weyl semimetal becomes a diffusive metal with a nonzero density of states at arbitrarily weak disorder, in agreement with recent work. We also discuss the absence of localization in strongly disordered Weyl semimetals from the viewpoint of this mapping.
Unraveling the Orbital Physics in a Canonical Orbital System KCuF 3
We explore the existence of the collective orbital excitations, orbitons, in the canonical orbital system KCuF 3 using the Cu L 3 -edge resonant inelastic x-ray scattering. We show that the nondispersive high-energy peaks result from the Cu 2+ dd orbital excitations. These high-energy modes display good agreement with the ab initio quantum chemistry calculation, indicating that the d d 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 d d 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 KCuF 3 , which predominantly drives orbital ordering.
Variational Discrete Action Theory
In this work, we propose the variational discrete action theory (VDAT) to study the ground state properties of quantum many-body Hamiltonians. VDAT is a variational theory based on the sequential product density matrix (SPD) ansatz, characterized by an integer $\mathscr{N}$, which monotonically approaches the exact solution with increasing $\mathscr{N}$. To evaluate the SPD, we introduce a discrete action and a corresponding integer time Green’s function. We use VDAT to exactly evaluate the SPD in two canonical models of interacting electrons: the Anderson impurity model and the d = ∞ Hubbard model. For the latter, we evaluate $\mathscr{N}$ = 2 – 4, where $\mathscr{N}$ = 2 recovers the Gutzwiller approximation (GA), and we show that $\mathscr{N}$ = 3, which exactly evaluates the Gutzwiller-Baeriswyl wave function, provides a truly minimal yet precise description of Mott physics with a cost similar to that of the GA. VDAT is a flexible theory for studying quantum Hamiltonians, competing both with state-of-the-art methods and simple, efficient approaches all within a single framework.
Reconciling monolayer and bilayer Jeff = 1/2 square lattices in hybrid oxide superlattice
The number of atomic layers confined in a two-dimensional structure is crucial for the electronic and magnetic properties. Single-layer and bilayer J eff = 1/2 square lattices are well-known examples where the presence of the extra layer turns the XY anisotropy to the c-axis anisotropy. We report on experimental realization of a hybrid SrIrO 3 /SrTiO 3 superlattice that integrates monolayer and bilayer square lattices in one layered structure. By synchrotron x-ray diffraction, resonant x-ray magnetic scattering, magnetization, and resistivity measurements, we found that the hybrid superlattice exhibits properties that are distinct from both the single-layer and bilayer systems and cannot be explained by a simple addition of them. In particular, the entire hybrid superlattice orders simultaneously through a single antiferromagnetic transition at temperatures similar to the bilayer system but with all the J eff = 1/2 moments mainly pointing in the ab plane similar to the single-layer system. The results show that bringing monolayer and bilayer with orthogonal properties in proximity to each other in a hybrid superlattice structure is a powerful way to stabilize a unique state not obtainable in a uniform structure.