arXiv subjects

Adriana Moreo

Publications and source records attributed to Adriana Moreo.

At least 55 records · Page 3Linked to original sources

arXiv2019

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 ground state is rare. Here a dioxydihalides family is predicted to display noncollinear ferrielectricity, induced by competing ferroelectric and antiferroelectric soft modes. This intrinsic noncollinearity of dipoles generates unique physical properties, such as $\mathbb{Z}_2\times\mathbb{Z}_2$ topological domains, atomic-scale dipole vortices, and negative piezoelectricity.

cond-mat.mtrl-sci↗

arXiv2019

Quasi-one-dimensional ferroelectricity and piezoelectricity in WO$X_4$ halogens

A series of oxytetrahalides WO$X_4$ ($X$: a halogen element) that form quasi-one-dimensional chains is investigated using first-principles calculations. The crystal structures, electronic structures, as well as ferroelectric and piezoelectric properties are discussed in detail. Group theory analysis shows that the ferroelectricity in this family originates from an unstable polar phonon mode $Γ_1^-$ induced by the W's $d^0$ orbital configuration. Their polarization magnitudes are found to be comparable to widely used ferroelectric perovskites. Because of its quasi-one-dimensional characteristics, the inter-chain domain wall energy density is low, leading to loosely-coupled ferroelectric chains. This is potentially beneficial for high density ferroelectric memories: we estimate that the upper-limit of memory density in these compounds could reach hundreds of terabytes per square inch.

cond-mat.mtrl-sci↗

arXiv2019

Magnetic states of iron-based two-leg ladder tellurides

The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional Theory (DFT) to predict that the previously barely explored ladder compound RbFe$_2$Te$_3$ should be magnetic with a CX-type arrangement involving ferromagnetic rungs and antiferromagnetic legs, at the realistic density of $n=5.5$ electrons per iron. The magnetic state similarity with BaFe$_2$S$_3$ suggests that RbFe$_2$Te$_3$ could also become superconducting under pressure. Moreover, at $n=6.0$ our DFT phase diagrams (with and without lattice tetramerization) reveal that the stable magnetic states could be either a 2$\times$2 magnetic Block-type, as for $X$=Se, or a previously never observed before CY-type state, with ferromagnetic legs and antiferromagnetic rungs. In the Te-based studies, electrons are more localized than in S, implying that the degree of electronic correlation is enhanced for the Te case.

cond-mat.str-el↗

arXiv2019

Minimal-size Real Space d-wave Pairing Operator in CuO2 Planes

A novel minimal-size pairing operator $Δ^{\dagger}_{D0}$ with $d$-wave symmetry in CuO$_2$ planes is introduced. This pairing operator creates on-site Cooper pairs at the four oxygens that surround a copper atom. Via the time evolution of $Δ^{\dagger}_{D0}$, an additional inter-orbital pairing operator $Δ^{\dagger}_{Dpd}$ with $d$-wave symmetry is generated that pairs fermions located in a Cu and its four surrounding O's. The subsequent time evolution of $Δ^{\dagger}_{Dpd}$ generates an intra-orbital $d$-wave pairing operator $Δ^{\dagger}_{Dpp}$ involving the four O atoms that surround a Cu, as well as the $d$-wave operator $Δ^{\dagger}_D$ traditionally used in single-band models for cuprates. Because we recover the larger size operators extensively used in the three-orbital Hubbard model, we suggest that long-range order using the canonical extended operators occurs together with long-range order in the new minimal operators. However, our minimal $d$-wave operators could be more practical to study $d$-wave superconductivity because in the finite-size relatively small systems accessible to computational techniques it is easier to observe long-range order using local operators. Moreover, an effective model with the usual tight-binding hopping of the CuO$_2$ planes supplemented by an attractive potential $V$ in the $d$-wave channel is introduced. Using mean-field techniques we show that a paired ground state is stabilized for any finite value of $V$.

cond-mat.supr-con↗

arXiv2019

Novel Block Excitonic Condensate at $n=3.5$ in a Spin-Orbit Coupled $t_{2g}$ Multiorbital Hubbard Model

Theoretical studies recently predicted the condensation of spin-orbit excitons at momentum $q$=$π$ in $t_{2g}^4$ spin-orbit coupled three-orbital Hubbard models at electronic density $n=4$. In parallel, experiments involving iridates with non-integer valence states for the Ir ions are starting to attract considerable attention. In this publication, using the density matrix renormalization group technique we present evidence for the existence of a novel excitonic condensate at $n=3.5$ in a one-dimensional Hubbard model with a degenerate $t_{2g}$ sector, when in the presence of spin-orbit coupling. At intermediate Hubbard $U$ and spin-orbit $λ$ couplings, we found an excitonic condensate at the unexpected momentum $q$=$π/2$ involving $j_{\textrm{eff}}=3/2,m=\pm1/2$ and $j_{\textrm{eff}}=1/2,m=\pm1/2$ bands in the triplet channel, coexisting with an also unexpected block magnetic order. We also present the entire $λ$ vs $U$ phase diagram, at a fixed and robust Hund coupling. Interestingly, this new `block excitonic phase' is present even at large values of $λ$, unlike the $n=4$ excitonic phase discussed before. Our computational study helps to understand and predict the possible magnetic phases of materials with $d^{3.5}$ valence and robust spin-orbit coupling.

cond-mat.str-el↗

arXiv2019

Half-filled Stripes in a Hole-Doped Three-Orbital Spin-Fermion Model for Cuprates

Using Monte Carlo techniques, we study a three-orbital CuO$_2$ spin-fermion model for copper-based high critical temperature superconductors that captures the charge-transfer properties of these compounds. Our studies reveal the presence of spin order in the parent compound and, more importantly, stripe spin and charge order under hole doping. Due to the $p$-$d$ orbital hybridizati on, the added holes are approximately equally distributed among the two $p$ orbitals of the oxygen atoms and the $d$ orbital of the copper atoms in the unit cell. In rectangular clusters of dimension $16\times 4$ %that break the $π/2$ lattice rotational symmetry, {\it half-filled} stripes are observed upon hole doping, namely when $N_h=2n$ holes are introduced in the system then $n$ stripes of length 4 are formed along the short direction. The original antiferromagnetic order observed in the parent compound develops a $π-$shift across each stripe and the magnetic structure factor has a peak at wavevector ${\bf k}=(π-δ,π)$ with $δ=2πN_h/N=πN_h/2L$, where $L=16$. The electronic charge is also modulated and the charge structure factor is maximized at ${\bf k}=(2δ,0)$. As electrons are removed from the system, intracell orbital nematicity with $\langle n_{p_x}\rangle-\langle n_{p_y}\rangle\ne 0$ dev elops in the oxygen sector, as well as intercell magnetic nematicity with $\langle S^z_{{\bf i},d}(S^z_{{\bf i}+{\bf x},d}-S^z_{{\bf i}+{\ bf y},d})\rangle\ne 0$ in the spin copper sector, in the standard notation. This occurs not only in rectangular but also in square 8$\times$8 lattices. Overall, our results suggest that the essence of the stripe spin and charge distribution experimentally observed in hole-doped cuprates are captured by unbiased Monte Carlo studies of a simple hole-doped charge-transfer insulator CuO$_2$ spin-fermion model.

cond-mat.supr-con↗

arXiv2018

Fingerprints of an Exotic Orbital-Selective Mott Phase in the Block Magnetic State of BaFe$_2$Se$_3$ Ladders

Resonant Inelastic X-Ray Scattering (RIXS) experiments on the iron-based ladder BaFe$_2$Se$_3$ unveiled an unexpected two-peak structure associated with local orbital ($dd$) excitations in a block-type antiferromagnetic phase. A mixed character between correlated band-like and localized excitations was also reported. Here, we use the density matrix renormalization group method to calculate the momentum-resolved charge- and orbital-dynamical response functions of a multi-orbital Hubbard chain. Remarkably, our results qualitatively resemble the BaFe$_2$Se$_3$ RIXS data, while also capturing the presence of long-range magnetic order as found in neutron scattering, $only$ when the model is in an exotic orbital-selective Mott phase (OSMP). In the calculations, the experimentally observed zero-momentum transfer RIXS peaks correspond to excitations between itinerant and Mott insulating orbitals. We provide experimentally testable predictions for the momentum-resolved charge and orbital dynamical structures, which can provide further insight into the OSMP regime of BaFe$_2$Se$_3$.

cond-mat.str-el↗

arXiv2018

Phenomenological Three-Orbital Spin-Fermion Model for Cuprates

A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu orbitals is phenomenologically replaced by an exchange coupling between the spins of the itinerant electrons and localized spins at the Cu sites, formally similar to double-exchange models for manganites. This interaction induces a charge-transfer insulator gap in the undoped case (five electrons per unit cell). Adding a small antiferromagnetic Heisenberg coupling between localized spins reinforces the global tendency towards antiferromagnetic order. To perform numerical calculations the localized spins are considered classical, as in previous related efforts. In this first study, undoped and doped $8\times 8$ clusters are analyzed in a wide range of temperatures. The numerical results reproduce experimental features in the one-particle spectral function and the density-of-states such as $(i)$ the formation of a Zhang-Rice-like band with a dispersion of order $\sim 0.5$ eV and with rotational symmetry about wavevector $(π/2,π/2)$ at the top of the band, and $(ii)$ the opening of a pseudogap at the chemical potential upon doping. We also observed incipient tendencies towards spin incommensurability. This simple model offers a formalism intermediate between standard mean-field approximations, that fail at finite temperatures in regimes with short-range order, and sophisticated many-body techniques such as Quantum Monte Carlo, that suffer sign problems.

cond-mat.str-el↗

arXiv2017

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

Using the Density Matrix Renormalization Group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the $(t_{2g})^{4}$ sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard $U$ and spin-orbit coupling $λ$, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the Dynamical Mean Field Theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing $λ$ at intermediate $U$. In the strong $U$ coupling limit, we find a non-magnetic insulator with an effective angular momentum $\langle(\textbf{J}^{eff})^{2}\rangle \ne 0$ near the excitonic phase, smoothly connected to the $\langle(\textbf{J}^{eff})^{2}\rangle = 0$ regime. We also provide a list of quasi-one dimensional materials where the physics discussed in this publication could be realized.

cond-mat.str-el↗

arXiv2017

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 was 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.

cond-mat.str-el↗

arXiv2016

Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe$_2$S$_3$: combined ab initio and density matrix renormalization group study

The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe$_2$S$_3$ [H. Takahashi et al., Nature Materials 14, 1008 (2015)] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi one-dimensional iron-based high critical temperature superconductor. Similarly as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe$_2$S$_3$. The model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; (ii) pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, Orbital Selective Mott Phase characteristics develop with doping, with only one Wannier orbital receiving the hole carriers while the other remains half-filled. These results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high critical temperature superconductors.

cond-mat.str-el↗

arXiv2016

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 {\em et al.}, Phys. Rev. Lett. \textbf{112}, 106405 (2014)]. 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.

cond-mat.str-el↗

arXiv2016

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 $\tilde g_{12}$ between monoclinic lattice distortions and the spin-nematic order parameter with $B_{\rm 2g}$ symmetry, within a three-orbital spin-fermion model studied with Monte Carlo techniques. A finite but small value of $\tilde g_{12}$ 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 discussed here is sufficient to explain the challenging properties of FeTe.

cond-mat.str-el↗

arXiv2016

Orbital Selective Directional Conductor in the Two Orbital Hubbard Model

Employing a recently developed many-body technique that allows for the incorporation of thermal effects, the rich phase diagram of a two dimensional two orbital (degenerate $d_{xz}$ and $d_{yz}$) Hubbard model is presented varying temperature and the repulsion $U$. Our main result is the finding at intermediate $U$ of a novel antiferromagnetic orbital selective state where an effective dimensional reduction renders one direction insulating and the other metallic. Possible realizations of this state are discussed. In addition we also study nematicity above the Néel temperature. After a careful finite-size scaling analysis the nematicity temperature window appears to survive in the bulk limit although it is very narrow.

cond-mat.str-el↗

arXiv2016

On-site Atractive Multiorbital Hamiltonian for $d$-Wave Superconductors

We introduce a two-orbital Hamiltonian on a square lattice that contains on-site attractive interactions involving the two $e_g$ orbitals. Via a canonical mean-field procedure similar to the one applied to the well-known negative-$U$ Hubbard model, it is shown that the new model develops $d$-wave ($B_{1g}$) superconductivity with nodes along the diagonal directions of the square Brillouin zone. This result is also supported by exact diagonalization of the model in a small cluster. The expectation is that this relatively simple attractive model could be used to address the properties of multiorbital $d$-wave superconductors in the same manner that the negative-$U$ Hubbard model is widely applied to the study of the properties of $s$-wave single-orbital superconductors. In particular, we show that by splitting the $e_g$ orbitals and working at three-quarters filling, such that the $x^2-y^2$ orbital dominates at the Fermi level but the $3z^2-r^2$ orbital contribution is nonzero, the $d$-wave pairing state found here phenomenologically reproduces several properties of the superconducting state of the high $T_c$ cuprates.

cond-mat.supr-con↗

arXiv2015

Isotropic Quenched Disorder Triggers a Robust Nematic State in Electron-Doped Pnictides

The phase diagram of electron-doped pnictides is studied varying the temperature, electronic density, and isotropic quenched disorder strength by means of computational techniques applied to a three-orbital ($xz$, $yz$, $xy$) spin-fermion model with lattice degrees of freedom. In experiments, chemical doping introduces disorder but in theoretical studies the relationship between electronic doping and the randomly located dopants, with their associated quenched disorder, is difficult to address. In this publication, the use of computational techniques allows us to study independently the effects of electronic doping, regulated by a global chemical potential, and impurity disorder at randomly selected sites. Surprisingly, our Monte Carlo simulations reveal that the fast reduction with doping of the Néel $T_N$ and the structural $T_S$ transition temperatures, and the concomitant stabilization of a robust nematic state, is primarily controlled by the magnetic dilution associated with the in-plane isotropic disorder introduced by Fe substitution. In the doping range studied, changes in the Fermi Surface produced by electron doping affect only slightly both critical temperatures.

cond-mat.supr-con↗

arXiv2014

Quantum phase transition between orbital-selective Mott states in Hund's metals

We report a quantum phase transition between orbital-selective Mott states, with different localized orbitals, in a Hund's metals model. Using the density matrix renormalization group, the phase diagram is constructed varying the electronic density and Hubbard $U$, at robust Hund's coupling. We demonstrate that this transition is preempted by charge fluctuations and the emergence of free spinless fermions, as opposed to the magnetically-driven Mott transition. The Luttinger correlation exponent is shown to have a universal value in the strong-coupling phase, whereas it is interaction dependent at intermediate couplings. At weak coupling we find a second transition from a normal metal to the intermediate-coupling phase.

cond-mat.str-el↗

arXiv2014

Testing the Monte Carlo - Mean Field approximation in the one-band Hubbard model

The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of short-range magnetic order above ordering temperatures, contrary to the crude finite-temperature Hartree-Fock approximation, which incorrectly predicts a Néel temperature $T_N$ that grows linearly with the Hubbard $U/t$. The effective model studied here contains quantum and classical degrees of freedom. It thus belongs to the "spin fermion" model family widely employed in other contexts. Using exact diagonalization, supplemented by the traveling cluster approximation, for the fermionic sector, and classical Monte Carlo for the classical fields, the Hubbard $U/t$ vs. temperature $T/t$ phase diagram is studied employing large three and two dimensional clusters. We demonstrate that the method is capable of capturing the formation of local moments in the normal state without long-range order, the non-monotonicity of $T_N$ with increasing $U/t$, the development of gaps and pseudogaps in the density of states, and the two-peak structure in the specific heat. Extensive comparisons with determinant quantum Monte Carlo results suggest that the present approach is qualitatively, and often quantitatively, accurate, particularly at intermediate and high temperatures. Finally, we study the Hubbard model including plaquette diagonal hopping (i.e. the $t-t^\prime$ Hubbard model) in two dimensions and show that our approach allows us to study low temperature properties where determinant quantum Monte Carlo fails due to the fermion sign problem. Future applications of this method include multi-orbital Hubbard models such as those needed for iron-based superconductors.

cond-mat.str-el↗