arXiv subjects

Adriana Moreo

Publications and source records attributed to Adriana Moreo.

At least 73 records · Page 4Linked to original sources

arXiv2014

Diverging Nematic Susceptibility, Physical Meaning of T* scale, and Pseudogap in the Spin Fermion Model for Pnictides

Using Monte Carlo simulations with a tunable uniaxial strain, for the first time the nematic susceptibility of a model for the pnictides is calculated. The results are in good agreement with the experiments by J-H. Chu {\it et al.}, Science {\bf 337}, 710 (2012). Via a Ginzburg-Landau analysis, our study suggests a nematicity in pnictides primarily originating on magnetism, but with the lattice/orbital boosting up critical temperatures and separating the structural $T_S$ and Néel $T_N$ transitions. At $T>T_S$, Curie-Weiss behavior is observed with the characteristic temperature $T^*$ unveiled by Chu {\it et al.} being the $T_N$ of the purely electronic system. In this temperature regime, short-range magnetic order with wavevectors $(π,0)-(0,π)$ induce local nematic fluctuations and a density-of-states pseudogap, compatible with several experiments.

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arXiv2014

Double magnetic resonance and spin anisotropy in Fe-based superconductors due to static and fluctuating antiferromagnetic orders

Motivated by recent neutron scattering experiments in Fe-based superconductors, we study how the magnetic resonance in the superconducting state is affected by the simultaneous presence of either static or fluctuating magnetic orders using the random phase approximation. We find that for the underdoped materials with coexisting superconducting and antiferromagnetic orders, spin rotational symmetry is explicitly broken at the ordering momentum $Q_1 = (π,0)$. Only the longitudinal susceptibility exhibits the resonance mode, whereas a spin-wave Goldstone mode develops in the transverse component. Meanwhile, at the frustrated momentum $Q_2 = (0,π)$, the susceptibility becomes isotropic in spin space and the magnetic resonance exists for both components. Furthermore, the resonance energies at $Q_1$ and $Q_2$ have distinct scales, which provides a natural explanation for the recently observed double resonance peaks. In addition, we show that near optimal doping the existence of strong magnetic fluctuations, which are modeled here via a Gaussian mode, can still induce the spin anisotropy in the magnetic susceptibility.

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arXiv2014

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

The orbital-selective Mott phase (OSMP) 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 OSMP regime, connecting two seemingly independent areas of research, and providing analogies with the physics of Double-Exchange models.

cond-mat.str-el↗

arXiv2013

$B_{1g}$-like pairing states in two-leg ladder iron superconductors

Motivated by the recent report of superconductivity in Fe-based ladder materials, we study the pairing state of a multi-orbital t-J model defined on two-leg ladders using the standard mean-field theory. We find that the superconducting order parameters change sign between the $d_{xz}$ and $d_{yz}$ orbitals in most of the phase diagram. By analogy with the two-dimensional Fe planes, we conclude that the leading pairing channel of this state belongs to the $B_{1g}$ symmetry class, which is distinct from the common $s_{\pm}$ gap with the $A_{1g}$ symmetry. By smoothly interpolating from planes into ladders, we show that a first-order transition occurs between these two competing phases when the dimension of the system is reduced.

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arXiv2013

Nematic State of the Pnictides Stabilized by the 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, {\it 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 (ARPES) orbital spectral weight are reproduced by the present numerical simulations.

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arXiv2012

Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides $A$Fe$_2$Se$_3$

Recent neutron scattering experiments addressing the magnetic state of the two-leg ladder selenide compound BaFe$_2$Se$_3$ have unveiled a dominant spin arrangement involving ferromagnetically ordered 2$\times$2 iron-superblocks, that are antiferromagnetically coupled among them (the "block-AFM" state). Using the electronic five-orbital Hubbard model, first principles techniques to calculate the electronic hopping amplitudes between irons, and the real-space Hartree-Fock approximation to handle the many-body effects, here it is shown that the exotic block-AFM state is indeed stable at realistic electronic densities close to $n \sim 6.0$. Another state (the "CX" state) with parallel spins along the rungs and antiparallel along the legs of the ladders is close in energy. This state becomes stable in other portions of the phase diagrams, such as with hole doping, as also found experimentally via neutron scattering applied to KFe$_2$Se$_3$. In addition, the present study unveils other competing magnetic phases that could be experimentally stabilized varying either $n$ chemically or the electronic bandwidth by pressure. Similar results were obtained using two-orbital models, studied here via Lanczos and DMRG techniques. A comparison of the results obtained with the realistic selenides hoppings amplitudes for BaFe$_2$Se$_3$ against those found using the hopping amplitudes for pnictides reveals several qualitative similarities, particularly at intermediate and large Hubbard couplings.

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arXiv2012

RPA Analysis of a Two-orbital Model for the BiS2-based Superconductors

The random-phase approximation (RPA) is here applied to a two-orbital model for the BiS2-based superconductors that was recently proposed by Usui et al., arXiv:1207.3888. Varying the density of doped electrons per Bi site, n, in the range 0.46 < n < 1.0, the spin fluctuations promote competing A1g and B2g superconducting states with similar pairing strengths, in analogy with the A1g-B1g near degeneracy found also within RPA in models for pnictides. At these band fillings, two hole-pockets centered at (0,0) and (π,π) display nearly parallel Fermi Surface segments close to wavevector(π/2,π/2), whose distance increases with n. After introducing electronic interactions treated in the RPA, the inter-pocket nesting of these segments leads to pair scattering with a rather "local" character in k-space. The similarity between the A1g and B2g channels observed here should manifest in experiments on BiS2-based superconductors if the pairing is caused by spin fluctuations.

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arXiv2012

Anisotropy of Electrical Transport in Pnictide Superconductors Studied Using Monte Carlo Simulations of the Spin-Fermion Model

The 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 good agreement with neutron and photoemission experiments. Our most important results are the resistance vs. temperature curves that display all the features experimentally 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, here induced by short-range spin order and concomitant Fermi Surface orbital order.

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arXiv2012

Spectral density in a nematic state of iron pnictides

Using cluster-perturbation theory, we calculate the spectral density A(k,w) for a nematic phase of models describing pnictide superconductors, where very short-range magnetic correlations choose the ordering vector (pi,0) over the equivalent (0,pi) and thus break the fourfold rotation symmetry of the underlying lattice without inducing long-range magnetic order. In excellent agreement with angle resolved photo-emission spectroscopy (ARPES), we find that the yz bands at X move to higher energies. When onsite Coulomb repulsion brings the system close to a spin--density-wave (SDW) and renormalizes the band width by a factor of approx. 2, even small anisotropic couplings of 10 to 15 meV strongly distort the bands, splitting the formerly degenerate states at X and Y by approx. 70 meV and shifting the yz states at X above the chemical potential. This similarity to the SDW bands is in excellent agreement with ARPES. An important difference to the SDW bands is that the yz bands still cross the Fermi level, again in agreement with experiment. We find that orbital weights near the Fermi surface provide a better characterization than overall orbital densities and orbital polarization.

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arXiv2011

Pairing Symmetries of a Hole-Doped Extended Two-Orbital Model for the Pnictides

The hole-doped ground state of a recently introduced extended "t-U-J" two-orbital Hubbard model for the Fe-based superconductors is studied via exact diagonalization methods on small clusters. Similarly as in the previously studied case of electron doping, A. Nicholson et al., Phys. Rev. Lett. 106 21702 (2011), upon hole doping it is observed that there are several competing pairing symmetries including A_{1g}, B_{1g}, and B_{2g}. However, contrary to the electron-doped case, the ground state of the hole-doped state has pseudocrystal momentum k=(π,π) in the unfolded Brillouin zone. In the two Fe-atom per unit cell representation, this indicates that the ground state involves anti-bonding, rather than bonding, combinations of the orbitals of the two Fe atoms in the unit-cell. The lowest state with k=(0,0) has only a slightly higher energy. These results indicate that this simple two-orbital model may be useful to capture some subtle aspects of the hole-doped pnictides since calculations for the five-orbital model have unveiled a hole pocket centered at M (k=(π,π)) in the unfolded Brillouin zone.

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arXiv2011

Study of the magnetic state of K$_{0.8}$Fe$_{1.6}$Se$_2$ using the five-orbital Hubbard model in the Hartree-Fock approximation

Motivated by the recent discovery of Fe-based superconductors close to an antiferromagnetic insulator in the experimental phase diagram, here the five-orbital Hubbard model (without lattice distortions) is studied using the real-space Hartree-Fock approximation, employing a 10x10 Fe cluster with Fe vacancies in a $\sqrt{5}x\sqrt{5}$ pattern. Varying the Hubbard and Hund couplings, and at electronic density $n$=6.0, the phase diagram contains an insulating state with the same spin pattern as observed experimentally, involving 2x2 ferromagnetic plaquettes coupled with one another antiferromagnetically. The presence of local ferromagnetic tendencies is in qualitative agreement with Lanczos results for the three-orbital model also reported here. The magnetic moment ~ 3$μ_B$/Fe is in good agreement with experiments. Several other phases are also stabilized in the phase diagram, in agreement with recent calculations using phenomenological models.

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arXiv2011

Role of Degeneracy, Hybridization, and Nesting in the Properties of Multi-Orbital Systems

To understand the role that degeneracy, hybridization, and nesting play in the magnetic and pairing properties of multiorbital Hubbard models we here study numerically two types of two- orbital models, both with hole-like and electron-like Fermi surfaces (FS's) that are related by nesting vectors (π, 0) and (0, π). In one case the bands that determine the FS's arise from strongly hybridized degenerate dxz and dyz orbitals, while in the other the two bands are determined by non-degenerate and non-hybridized s-like orbitals. Using a variety of techniques, in the weak coupling regime it is shown that only the model with hybridized bands develops metallic magnetic order, while the other model exhibits an ordered excitonic orbital-transverse spin state that is insulating and does not have a local magnetization. However, both models display similar insulating magnetic stripe ordering in the strong coupling limit. These results indicate that nesting is a necessary but not sufficient condition for the development of ordered states with finite local magnetization in multiorbital Hubbard systems; the additional ingredient appears to be that the nested portions of the bands need to have the same orbital flavor. This condition can be achieved via strong hybridization of the orbitals in weak coupling or via the FS reconstruction induced by the Coulomb interactions in the strong coupling regime. This effect also impacts the pairing symmetry as demonstrated by the study of the dominant pairing channels for the two models.

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arXiv2011

Competing Pairing Symmetries in a Generalized Two-Orbital Model for the Pnictides

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 (pi, 0)-(0, pi) spin order which favors the presence of tightly bound pairing states even in the small clusters that are here exactly diagonalized. The A1g and B2g pairing symmetries are found to compete in the realistic spin-ordered and metallic regime. The dynamical pairing susceptibility additionally unveils low-lying B1g states, suggesting that small changes in parameters may render any of the three channels stable.

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arXiv2011

Charge Stripes in the Two-Orbital Hubbard Model for Pnictides

The two-orbital Hubbard model for the pnictides is studied numerically using the real-space Hartree-Fock approximation on finite clusters. Upon electron doping, states with a nonuniform distribution of charge are stabilized. The observed patterns correspond to charge stripes oriented perpendicular to the direction of the spin stripes of the undoped magnetic ground state. While these charge striped states are robust when the undoped state has a Hubbard gap, their existence when the intermediate-coupling magnetic metallic state of pnictides is doped was also observed for particular model parameters. Results for hole doping and implications for recent experiments that reported electronic nematic states and spin incommensurability are also briefly discussed.

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arXiv2010

Neutron and ARPES Constraints on the Couplings of the Multiorbital Hubbard Model for the Pnictides

The results of neutron scattering and angle-resolved photoemission experiments for the Fe-pnictide parent compounds, and their metallic nature, are shown to impose severe constraints on the range of values that can be considered "realistic" for the intraorbital Hubbard repulsion U and Hund coupling J in multiorbital Hubbard models treated in the mean-field approximation. Phase diagrams for three- and five-orbital models are here provided, and the physically realistic regime of couplings is highlighted, to guide future theoretical work into the proper region of parameters of Hubbard models. In addition, using the random phase approximation, the pairing tendencies in these realistic coupling regions are investigated. It is shown that the dominant spin-singlet pairing channels in these coupling regimes correspond to nodal superconductivity, with strong competition between several states that belong to different irreducible representations. This is compatible with experimental bulk measurements that have reported the existence of nodes in several Fe-pnictide compounds.

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arXiv2010

Spin-Polarized Semiconductor Induced by Magnetic Impurities in Graphene

Magnetic impurities adsorbed on graphene are coupled magnetically via the itinerant electrons. This interaction opens a gap in the band structure of graphene. The result strongly depends on how the magnetic impurities are distributed. While random doping produces a semiconductor, if all or most impurities are located in the same sublattice, the spin degeneracy is removed and a spin-polarized semiconductor arises.

cond-mat.str-el↗

arXiv2010

Orbital-weight redistribution triggered by spin order in the pnictides

The one-particle spectral function and its orbital composition are investigated in a three-orbital model for the undoped parent compounds of the iron-based superconductors. In the realistic parameter regime, where results best fit experimental data, it is observed that the magnetization in the xz and yz orbitals are markedly different and the Fermi surface presents mostly xz character, as recently observed in photoemission experiments [T. Shimojima et al., Phys. Rev. Lett. 104, 057002 (2010)]. Since the ferro-orbital order in this regime is at most a few percent, these results are mainly driven by the magnetic order. An analogous analysis for a five-orbital model leads to similar conclusions.

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arXiv2010

Constraints Imposed by Symmetry on Pairing Operators for the Pnictides

Considering model Hamiltonians that respect the symmetry properties of the pnictides, it is argued that pairing interactions that couple electrons at different orbitals with an orbital-dependent pairing strength inevitably lead to interband pairing matrix elements, at least in some regions of the Brillouin zone. Such interband pairing has not been considered of relevance in multiorbital systems in previous investigations. It is also observed that if, instead, a purely intraband pairing interaction is postulated, this requires that the pairing operator has the form $Δ^+(k)=f(k) \sum_α d^+_{k,α,\uparrow}d^+_{-k, α,\downarrow}$ where $α$ labels the orbitals considered in the model and f(k) arises from the spatial location of the coupled electrons or holes. This means that the gaps at two different Fermi surfaces involving momenta $k_F$ and $k'_F$ can only differ by the ratio $f(k_F)/ f(k'_F)$ and that electrons in different orbitals must be subject to the same pairing attraction, thus requiring fine tuning. These results suggest that previously neglected interband pairing tendencies could actually be of relevance in a microscopic description of the pairing mechanism in the pnictides.

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