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.

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.

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.

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.

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.

Exotic magnetic order in the orbital-selective Mott regime of multiorbital systems.

The orbital-selective Mott phase of multiorbital Hubbard models has been extensively analyzed before using static and dynamical mean-field approximations. In parallel, the properties of block states (antiferromagnetically coupled ferromagnetic spin clusters) in Fe-based superconductors have also been much discussed. The present effort uses numerically exact techniques in one-dimensional systems to report the observation of block states within the orbital-selective Mott phase regime, connecting two seemingly independent areas of research, and providing analogies with the physics of double-exchange models.

Nematic state of pnictides stabilized by interplay between spin, orbital, and lattice degrees of freedom.

The nematic state of the iron-based superconductors is studied in the undoped limit of the three-orbital (xz, yz, xy) spin-fermion model via the introduction of lattice degrees of freedom. Monte Carlo simulations show that in order to stabilize the experimentally observed lattice distortion and nematic order, and to reproduce photoemission experiments, both the spin-lattice and orbital-lattice couplings are needed. The interplay between their respective coupling strengths regulates the separation between the structural and Néel transition temperatures. Experimental results for the temperature dependence of the resistivity anisotropy and the angle-resolved photoemission orbital spectral weight are reproduced by the present numerical simulations.

Anisotropy of electrical transport in pnictide superconductors studied using Monte Carlo simulations of the spin-fermion model.

An undoped three-orbital spin-fermion model for the Fe-based superconductors is studied via Monte Carlo techniques in two-dimensional clusters. At low temperatures, the magnetic and one-particle spectral properties are in agreement with neutron and photoemission experiments. Our main results are the resistance versus temperature curves that display the same features observed in BaFe(2)As(2) detwinned single crystals (under uniaxial stress), including a low-temperature anisotropy between the two directions followed by a peak at the magnetic ordering temperature, that qualitatively appears related to short-range spin order and concomitant Fermi surface orbital order.

Competing pairing symmetries in a generalized two-orbital model for the pnictide superconductors.

We introduce and study an extended "t-U-J" two-orbital model for the pnictides that includes Heisenberg terms deduced from the strong coupling expansion. Including these J terms explicitly allows us to enhance the strength of the (π,0)-(0,π) spin order which favors the presence of tightly bound pairing states even in the small clusters that are here exactly diagonalized. The A(1g) and B(2g) pairing symmetries are found to compete in the realistic spin-ordered and metallic regime. The dynamical pairing susceptibility additionally unveils low-lying B(1g) states, suggesting that small changes in parameters may render any of the three channels stable.

Exchange bias driven by the Dzyaloshinskii-Moriya interaction and ferroelectric polarization at G-type antiferromagnetic perovskite interfaces.

Exchange bias is usually rationalized invoking spin pinning effects caused by uncompensated antiferromagnetic interfaces. However, for compensated antiferromagnets other extrinsic factors, such as interface roughness or spin canting, have to be considered to produce a small uncompensation. As an alternative, here we propose two (related) possible mechanisms, driven by the intrinsic Dzyaloshinskii-Moriya interaction and ferroelectric polarization, for the explanation of exchange bias effects in perovskites with compensated G-type antiferromagnetism. One of the mechanisms is only active when a multiferroic material is involved and it is controllable by electric fields.

Large-scale Monte Carlo study of a realistic lattice model for Ga(1-x)MnxAs.

Mn-doped GaAs is studied with a real-space Hamiltonian on an fcc lattice that reproduces the valence bands of undoped GaAs. Large-scale Monte Carlo (MC) simulations on a Cray XT3, using up to a thousand nodes, were needed. Spin-orbit interaction and the random distribution of the Mn ions are considered. The hopping amplitudes are functions of the GaAs Luttinger parameters. At the realistic coupling J approximately 1.2 eV the MC Curie temperature and magnetization curves agree with experiments for x = 8.5% annealed samples. Mn-doped GaSb and GaP are also briefly discussed.

Cold attractive spin polarized Fermi lattice gases and the doped positive U Hubbard model.

Experiments on polarized fermion gases performed by trapping ultracold atoms in optical lattices allow the study of an attractive Hubbard model for which the strength of the on-site interaction is tuned by means of a Feshbach resonance. Using a well-known particle-hole transformation we discuss how results obtained for this system can be reinterpreted in the context of a doped repulsive Hubbard model. In particular, we show that the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state corresponds to the striped state of the two-dimensional doped positive U Hubbard model. We then use the results of numerical studies of the striped state to relate the periodicity of the FFLO state to the spin polarization. We also comment on the relationship of the d(x(2)-y(2)) superconducting phase of the doped 2D repulsive Hubbard model to a d-wave spin density wave state for the attractive case.

Relevance of cooperative lattice effects and stress fields in phase-separation theories for CMR manganites.

Previous theoretical investigations of colossal magnetoresistance (CMR) materials explain this effect using a "clustered" state with preformed ferromagnetic islands that rapidly align their moments with increasing external magnetic fields. While qualitatively successful, explicit calculations indicate drastically different typical resistivity values in two- and three-dimensional lattices, contrary to experimental observations. This conceptual bottleneck in the phase-separated CMR scenario is resolved here considering the cooperative nature of the Mn-oxide lattice distortions. This effectively induces power-law correlations in the quenched disorder used in toy models with phase competition. When these effects are incorporated, resistor-network calculations reveal very similar results in two and three dimensions, qualitatively modifying previous scenarios and solving the puzzle.

Unveiling new magnetic phases of undoped and doped manganites.

Novel ground-state spin structures in undoped and lightly doped manganites are investigated based on the orbital-degenerate double-exchange model, via mean-field and numerical techniques. In undoped manganites, a new antiferromagnetic (AFM) state, called the E-type phase, is found adjacent in parameter space to the A-type AFM phase. Its structure is in agreement with recent experimental results. This insulating E-AFM state is also competing with a ferromagnetic metallic phase as well. For doped layered manganites, the phase diagram includes another new AFM phase of the CxE1-x type. Experimental signatures of the new phases are discussed.

Robust D-wave pairing correlations in a hole-doped spin-fermion model.

Pairing correlations are studied numerically in a hole-doped spin-fermion model. Simulations performed on up to 12 x 12 clusters provide indications of D-wave superconductivity away from half-filling comparable to those of the 2D t-J model. The pairing correlations are the strongest in the direction perpendicular to the dynamic stripes that appear in the ground state at some densities. An optimal doping, where correlations are maximized, was observed at approximately 25% doping with an estimated T(c) approximately 100-200 K, in qualitative agreement with high-T(c) cuprates' phenomenology, while pairing correlations are suppressed by static stripe inhomogeneities.