Structural phase transition, s±-wave pairing, and magnetic stripe order in bilayered superconductor La3Ni2O7 under pressure.

Motivated by the recently discovered high-Tc superconductor La3Ni2O7, we comprehensively study this system using density functional theory and random phase approximation calculations. At low pressures, the Amam phase is stable, containing the Y2- mode distortion from the Fmmm phase, while the Fmmm phase is unstable. Because of small differences in enthalpy and a considerable Y2- mode amplitude, the two phases may coexist in the range between 10.6 and 14 GPa, beyond which the Fmmm phase dominates. In addition, the magnetic stripe-type spin order with wavevector (π, 0) was stable at the intermediate region. Pairing is induced in the s±-wave channel due to partial nesting between the M = (π, π) centered pockets and portions of the Fermi surface centered at the X = (π, 0) and Y = (0, π) points. This resembles results for iron-based superconductors but has a fundamental difference with iron pnictides and selenides. Moreover, our present efforts also suggest La3Ni2O7 is qualitatively different from infinite-layer nickelates and cuprate superconductors.

Anomalous magnetoresistance by breaking ice rule in Bi2Ir2O7/Dy2Ti2O7 heterostructure.

While geometrically frustrated quantum magnets host rich exotic spin states with potentials for revolutionary quantum technologies, most of them are necessarily good insulators which are difficult to be integrated with modern electrical circuit. The grand challenge is to electrically detect the emergent fluctuations and excitations by introducing charge carriers that interact with the localized spins without destroying their collective spin states. Here, we show that, by designing a Bi2Ir2O7/Dy2Ti2O7 heterostructure, the breaking of the spin-ice rule in insulating Dy2Ti2O7 leads to a charge response in the conducting Bi2Ir2O7 measured as anomalous magnetoresistance during the field-induced Kagome ice-to-saturated ice transition. The magnetoresistive anomaly also captures the characteristic angular and temperature dependence of this ice-rule-breaking transition, which has been understood as magnetic monopole condensation. These results demonstrate a novel heteroepitaxial approach for electronically probing the transition between exotic insulating spin states, laying out a blueprint for the metallization of frustrated quantum magnets.

Designing Magnetism in High Entropy Oxides.

In magnetic systems, spin and exchange disorder can provide access to quantum criticality, frustration, and spin dynamics, but broad tunability of these responses and a deeper understanding of strong limit disorder are lacking. Here, it is demonstrated that high entropy oxides present a previously unexplored route to designing materials in which the presence of strong local compositional disorder may be exploited to generate tunable magnetic behaviors-from macroscopically ordered states to frustration-driven dynamic spin interactions. Single-crystal La(Cr0.2 Mn0.2 Fe0.2 Co0.2 Ni0.2 )O3 films are used as a model system hosting a magnetic sublattice with a high degree of microstate disorder in the form of site-to-site spin and exchange type inhomogeneity. A classical Heisenberg model simplified to represent the highest probability microstates well describes how compositionally disordered systems can paradoxically host magnetic uniformity and demonstrates a path toward continuous control over ordering types and critical temperatures. Model-predicted materials are synthesized and found to possess an incipient quantum critical point when magnetic ordering types are designed to be in direct competition, this leads to highly controllable exchange bias behaviors previously accessible only in intentionally designed bilayer heterojunctions.

Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce_{2}O_{2}FeSe_{2}.

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce_{2}O_{2}FeSe_{2}, but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund's coupling, and crystal-field splittings. Our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce_{2}O_{2}FeSe_{2}. In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.

Large intrinsic anomalous Hall effect in SrIrO3 induced by magnetic proximity effect.

The anomalous Hall effect (AHE) is an intriguing transport phenomenon occurring typically in ferromagnets as a consequence of broken time reversal symmetry and spin-orbit interaction. It can be caused by two microscopically distinct mechanisms, namely, by skew or side-jump scattering due to chiral features of the disorder scattering, or by an intrinsic contribution directly linked to the topological properties of the Bloch states. Here we show that the AHE can be artificially engineered in materials in which it is originally absent by combining the effects of symmetry breaking, spin orbit interaction and proximity-induced magnetism. In particular, we find a strikingly large AHE that emerges at the interface between a ferromagnetic manganite (La0.7Sr0.3MnO3) and a semimetallic iridate (SrIrO3). It is intrinsic and originates in the proximity-induced magnetism present in the narrow bands of strong spin-orbit coupling material SrIrO3, which yields values of anomalous Hall conductivity and Hall angle as high as those observed in bulk transition-metal ferromagnets. These results demonstrate the interplay between correlated electron physics and topological phenomena at interfaces between 3d ferromagnets and strong spin-orbit coupling 5d oxides and trace an exciting path towards future topological spintronics at oxide interfaces.

Fractionalized Excitations Revealed by Entanglement Entropy.

Fractionalized excitations develop in many unusual many-body states such as quantum spin liquids, disordered phases that cannot be described using any local order parameter. Because these exotic excitations correspond to emergent degrees of freedom, how to probe them and establish their existence is a long-standing challenge. We present a general procedure to reveal the fractionalized excitations using real-space entanglement entropy in critical spin liquids that are particularly relevant to experiments. Moreover, we show how to use the entanglement entropy to construct the corresponding spinon Fermi surface. Our work defines a new pathway to establish and characterize exotic excitations in novel quantum phases of matter.

Direct experimental evidence of physical origin of electronic phase separation in manganites.

Electronic phase separation in complex oxides is the inhomogeneous spatial distribution of electronic phases, involving length scales much larger than those of structural defects or nonuniform distribution of chemical dopants. While experimental efforts focused on phase separation and established its correlation with nonlinear responses under external stimuli, it remains controversial whether phase separation requires quenched disorder for its realization. Early theory predicted that if perfectly "clean" samples could be grown, both phase separation and nonlinearities would be replaced by a bicritical-like phase diagram. Here, using a layer-by-layer superlattice growth technique we fabricate a fully chemically ordered "tricolor" manganite superlattice, and compare its properties with those of isovalent alloyed manganite films. Remarkably, the fully ordered manganite does not exhibit phase separation, while its presence is pronounced in the alloy. This suggests that chemical-doping-induced disorder is crucial to stabilize the potentially useful nonlinear responses of manganites, as theory predicted.

Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions.

Within Landau theory, magnetism and polarity are homotopic, displaying a one-to-one correspondence between most physical characteristics. However, despite widely reported noncollinear magnetism, spontaneous noncollinear electric dipole order as a ground state is rare. Here, a dioxydihalides family is predicted to display noncollinear ferrielectricity, induced by competing ferroelectric and antiferroelectric soft modes. This intrinsic of dipoles generates unique physical properties, such as Z_{2}×Z_{2} topological domains, atomic-scale dipole vortices, and negative piezoelectricity.

Erratum: Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions [Phys. Rev. Lett. 123, 067601 (2019)].

This corrects the article DOI: 10.1103/PhysRevLett.123.067601.

Magnetoelectricity in multiferroics: a theoretical perspective.

The key physical property of multiferroic materials is the existence of coupling between magnetism and polarization, i.e. magnetoelectricity. The origin and manifestations of magnetoelectricity can be very different in the available plethora of multiferroic systems, with multiple possible mechanisms hidden behind the phenomena. In this review, we describe the fundamental physics that causes magnetoelectricity from a theoretical viewpoint. The present review will focus on mainstream physical mechanisms in both single-phase multiferroics and magnetoelectric heterostructures. The most recent tendencies addressing possible new magnetoelectric mechanisms will also be briefly outlined.

Unexpected Intermediate State Photoinduced in the Metal-Insulator Transition of Submicrometer Phase-Separated Manganites.

At ultrafast timescales, the initial and final states of a first-order metal-insulator transition often coexist forming clusters of the two phases. Here, we report an unexpected third long-lived intermediate state emerging at the photoinduced first-order metal-insulator transition of La_{0.325}Pr_{0.3}Ca_{0.375}MnO_{3}, known to display submicrometer length-scale phase separation. Using magnetic force microscopy and time-dependent magneto-optical Kerr effect, we determined that the third state is a nanoscale mixture of the competing ferromagnetic metallic and charge-ordered insulating phases, with its own physical properties. This discovery bridges the two different families of colossal magnetoresistant manganites known experimentally and shows for the first time that the associated states predicted by theory can coexist in a single sample.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures.

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)PRBMDO0163-182910.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S=1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

Non-Fermi Liquid Behavior and Continuously Tunable Resistivity Exponents in the Anderson-Hubbard Model at Finite Temperature.

We employ a recently developed computational many-body technique to study for the first time the half-filled Anderson-Hubbard model at finite temperature and arbitrary correlation U and disorder V strengths. Interestingly, the narrow zero temperature metallic range induced by disorder from the Mott insulator expands with increasing temperature in a manner resembling a quantum critical point. Our study of the resistivity temperature scaling T^{α} for this metal reveals non-Fermi liquid characteristics. Moreover, a continuous dependence of α on U and V from linear to nearly quadratic is observed. We argue that these exotic results arise from a systematic change with U and V of the "effective" disorder, a combination of quenched disorder and intrinsic localized spins.

Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling.

The bicollinear antiferromagnetic order experimentally observed in FeTe is shown to be stabilized by the coupling g[over ˜]_{12} between monoclinic lattice distortions and the spin-nematic order parameter with B_{2g} symmetry, within a three-orbital spin-fermion model studied with Monte Carlo techniques. A finite but small value of g[over ˜]_{12} is required, with a concomitant lattice distortion compatible with experiments, and a tetragonal-monoclinic transition strongly first order. Remarkably, the bicollinear state found here displays a planar resistivity with the "reversed" puzzling anisotropy discovered in transport experiments. Orthorhombic distortions are also incorporated, and phase diagrams interpolating between pnictides and chalcogenides are presented. We conclude that the spin-lattice coupling we introduce is sufficient to explain the challenging properties of FeTe.

Inversion of Ferrimagnetic Magnetization by Ferroelectric Switching via a Novel Magnetoelectric Coupling.

Although several multiferroic materials or heterostructures have been extensively studied, finding strong magnetoelectric couplings for the electric field control of the magnetization remains challenging. Here, a novel interfacial magnetoelectric coupling based on three components (ferroelectric dipole, magnetic moment, and antiferromagnetic order) is analytically formulated. As an extension of carrier-mediated magnetoelectricity, the new coupling is shown to induce an electric-magnetic hysteresis loop. Realizations employing BiFeO_{3} bilayers grown along the [111] axis are proposed. Without involving magnetic phase transitions, the magnetization orientation can be switched by the carrier modulation driven by the field effect, as confirmed using first-principles calculations.

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques.

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.106405]. In this publication we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. We also study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. We conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.

Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation.

We report on the use of helium ion implantation to independently control the out-of-plane lattice constant in epitaxial La(0.7)Sr(0.3)MnO(3) thin films without changing the in-plane lattice constants. The process is reversible by a vacuum anneal. Resistance and magnetization measurements show that even a small increase in the out-of-plane lattice constant of less than 1% can shift the metal-insulator transition and Curie temperatures by more than 100 °C. Unlike conventional epitaxy-based strain tuning methods which are constrained not only by the Poisson effect but by the limited set of available substrates, the present study shows that strain can be independently and continuously controlled along a single axis. This permits novel control over orbital populations through Jahn-Teller effects, as shown by Monte Carlo simulations on a double-exchange model. The ability to reversibly control a single lattice parameter substantially broadens the phase space for experimental exploration of predictive models and leads to new possibilities for control over materials' functional properties.

Parallelized traveling cluster approximation to study numerically spin-fermion models on large lattices.

Lattice spin-fermion models are important to study correlated systems where quantum dynamics allows for a separation between slow and fast degrees of freedom. The fast degrees of freedom are treated quantum mechanically while the slow variables, generically referred to as the "spins," are treated classically. At present, exact diagonalization coupled with classical Monte Carlo (ED + MC) is extensively used to solve numerically a general class of lattice spin-fermion problems. In this common setup, the classical variables (spins) are treated via the standard MC method while the fermion problem is solved by exact diagonalization. The "traveling cluster approximation" (TCA) is a real space variant of the ED + MC method that allows to solve spin-fermion problems on lattice sizes with up to 10(3) sites. In this publication, we present a novel reorganization of the TCA algorithm in a manner that can be efficiently parallelized. This allows us to solve generic spin-fermion models easily on 10(4) lattice sites and with some effort on 10(5) lattice sites, representing the record lattice sizes studied for this family of models.

BaFe(2)Se(3) a high T(C) magnetic multiferroic with large ferrielectric polarization.

The iron selenides are important because of their superconducting properties. Here, an unexpected phenomenon is predicted to occur in an iron-selenide compound with a quasi-one-dimensional ladder geometry: BaFe(2)Se(3) should be a magnetic ferrielectric system, driven by its magnetic block order via exchange striction. A robust performance (high T(C) and large polarization) is expected. Different from most multiferroics, BaFe(2)Se(3) is ferrielectric, with a polarization that mostly cancels between ladders. However, its strong magnetostriction still produces a net polarization that is large (∼0.1 µC/cm(2)) as compared with most magnetic multiferroics. Its fully ferroelectric state, with energy only slightly higher than the ferrielectric, has a giant improper polarization ∼2-3 µC/cm(2).

Orbital occupancy and charge doping in iron-based superconductors.

The intrinsic Fe local magnetic moment and Fe orbital occupations of iron-based superconductors are unveiled through the local, real-space capability of aberration-corrected scanning transmission electron microscopy/electron energy loss spectroscopy (STEM/EELS). Although the ordering of Fe moments needs to be suppressed for superconductivity to arise, the local, fluctuating Fe magnetic moment is enhanced near optimal superconductivity.