arXiv subjects

A. Moreo

Publications and source records attributed to A. Moreo.

At least 19 recordsLinked to original sources

arXiv2025

Magnon damping and mode softening in quantum double-exchange ferromagnets

We present a comprehensive analysis of the magnetic excitations and electronic properties of fully quantum double-exchange ferromagnets, i.e., systems where ferromagnetic ordering emerges from the competition between spin, charge, and orbital degrees of freedom, but without the canonical approximation of using classical localized spins. Specifically, we investigate spin excitations within the Kondo lattice-like model, as well as a two-orbital Hubbard Hamiltonian in proximity to the orbital-selective Mott phase. Computational analysis of the magnon dispersion, damping, and spectral weight within these models reveals unexpected phenomena, such as magnon mode softening and the anomalous decoherence of magnetic excitations as observed in earlier experimental efforts, but explained here without the use of the phononic degrees of freedom. We show that these effects are intrinsically linked to incoherent spectral features near the Fermi level, which arise due to the quantum nature of the local (on-site) triplets. This incoherent spectrum leads to a Stoner-like continuum on which spin excitations scatter, governing magnon lifetime and strongly influencing the dynamical spin structure factor. Our study explores the transition from coherent to incoherent magnon spectra by varying the electron density. Furthermore, we demonstrate that the magnitude of the localized spin mitigates decoherence by suppressing the incoherent spectral contributions near the Fermi level. We also discuss the effective $J_1$-$J_2$ spin Hamiltonian, which can accurately describe the large doping region characterized by the magnon-mode softening. Finally, we show that this behavior is also present in multiorbital models with partially filled orbitals, namely, in systems without localized spin moments, provided that the model is in a strong coupling regime.

cond-mat.str-el↗

arXiv2020

Block orbital-selective Mott insulators: a spin excitation analysis

We present a comprehensive study of the spin excitations - as measured by the dynamical spin structure factor $S(q,ω)$ - of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2$\times$2 particular case was already found experimentally in the ladder material BaFe$_2$Se$_3$ that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of $S(q,ω)$ using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard $U$ strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

cond-mat.str-el↗

arXiv2020

Block-spiral magnetism: An exotic type of frustrated order

Competing interactions in Quantum Materials induce novel states of matter such as frustrated magnets, an extensive field of research both from the theoretical and experimental perspectives. Here, we show that competing energy scales present in the low-dimensional orbital-selective Mott phase (OSMP) induce an exotic magnetic order, never reported before. Earlier neutron scattering experiments on iron-based 123 ladder materials, where OSMP is relevant, already confirmed our previous theoretical prediction of block-magnetism (magnetic order of the form $\uparrow\uparrow\downarrow\downarrow$). Now we argue that another novel phase can be stabilized in multi-orbital Hubbard models, the {\it block-spiral state}. In this state, the magnetic islands form a spiral propagating through the chain but with the blocks maintaining their identity, namely rigidly rotating. This new spiral state is stabilized without any apparent frustration, the common avenue to generate spiral arrangements in multiferroics. By examining the behaviour of the electronic degrees of freedom, parity breaking quasiparticles are revealed. Finally, a simple phenomenological model that accurately captures the macroscopic spin spiral arrangement is also introduced, and fingerprints for the neutron scattering experimental detection of our new state are provided.

cond-mat.str-el↗

arXiv2019

Novel Magnetic Block States in Low-Dimensional Iron-Based Superconductors

Inelastic neutron scattering recently confirmed the theoretical prediction of a $\uparrow\uparrow\downarrow\downarrow$-magnetic state along the legs of quasi-one-dimensional (quasi-1D) iron-based ladders in the orbital-selective Mott phase (OSMP). We show here that electron-doping of the OSMP induces a whole class of novel block-states with a variety of periodicities beyond the previously reported $π/2$ pattern. We discuss the magnetic phase diagram of the OSMP regime that could be tested by neutrons once appropriate quasi-1D quantum materials with the appropriate dopings are identified.

cond-mat.str-el↗

arXiv2018

Spin dynamics of the block orbital-selective Mott phase

Iron-based superconductors display a variety of magnetic phases originating in the competition between electronic, orbital, and spin degrees of freedom. Previous theoretical investigations of the multi-orbital Hubbard model in one dimension revealed the existence of an orbital-selective Mott phase (OSMP) with block spin order. Recent inelastic neutron scattering (INS) experiments on the BaFe$_2$Se$_3$ ladder compound confirmed the relevance of the block-OSMP. Moreover, the powder INS spectrum reveled an unexpected structure, containing both low-energy acoustic and high-energy optical modes. Here we present the theoretical prediction for the dynamical spin structure factor within a block-OSMP regime using the density-matrix renormalization group method. In agreement with experiments we find two dominant features: low-energy dispersive and high-energy dispersionless modes. We argue that the former represents the spin-wave-like dynamics of the block ferromagnetic islands, while the latter is attributed to a novel type of local on-site spin excitations controlled by the Hund coupling.

cond-mat.str-el↗

arXiv2017

Possible Bicollinear Nematic State with Monoclinic Lattice Distortions in Iron Telluride Compounds

Iron telluride FeTe is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wavevectors $(π/2,π/2)$ and $(π/2,-π/2)$, symmetry considerations allow for the possible stabilization of a nematic state with short-range bicollinear order coupled to monoclinic lattice distortions at a $T_S$ higher than the temperature $T_N$ where long-range bicollinear order fully develops. As a concrete example, the three-orbitals spin-fermion model for iron telluride is studied with an additional coupling $\tildeλ_{12}$ between the monoclinic lattice strain and an orbital-nematic order parameter with $B_{2g}$ symmetry. Monte Carlo simulations show that with increasing $\tildeλ_{12}$ the first-order transition characteristic of FeTe splits and bicollinear nematicity is stabilized in a (narrow) temperature range. In this new regime the lattice is monoclinically distorted and short-range spin and orbital order breaks rotational invariance. A discussion of possible realizations of this exotic state is provided.

cond-mat.str-el↗

arXiv2017

Pairing Tendencies in a Two-orbital Hubbard Model in One Dimension

The recent discovery of superconductivity under high pressure in the ladder compound BaFe$_2$S$_3$ has opened a new field of research in iron-based superconductors with focus on quasi one-dimensional geometries. In this publication, using the Density Matrix Renormalization Group technique, we study a two-orbital Hubbard model defined in one dimensional chains. Our main result is the presence of hole binding tendencies at intermediate Hubbard $U$ repulsion and robust Hund coupling $J_H/U=0.25$. Binding does not occur neither in weak coupling nor at very strong coupling. The pair-pair correlations that are dominant near half-filling, or of similar strength as the charge and spin correlation channels, involve hole-pair operators that are spin singlets, use nearest-neighbor sites, and employ different orbitals for each hole. The Hund coupling strength, presence of robust magnetic moments, and antiferromagnetic correlations among them are important for the binding tendencies found here.

cond-mat.str-el↗

arXiv2010

Magnetoelectric coupling at the interface of BiFeO3/La0.7Sr0.3MnO3 multilayers

Electric-field controlled exchange bias in a heterostructure composed of the ferromagnetic manganite La0.7Sr0.3MO3 and the ferroelectric antiferromagnetic BiFeO3 has recently been demonstrated experimentally. By means of a microscopic model Hamiltonian we provide a possible explanation of the origin of this magnetoelectric coupling. We find, in agreement with experimental results, a net ferromagnetic moment at the BiFeO3 interface. The induced ferromagnetic moment is the result of the competition between the e_g-electrons double exchange and the t_2g-spins antiferromagnetic superexchange that dominate in bulk BiFeO3. The balance of these simultaneous ferromagnetic and antiferromagnetic tendencies is strongly affected by the interfacial electronic charge density which, in turn, can be controlled by the BiFeO3 ferroelectric polarization.

cond-mat.str-el↗

arXiv2010

Model for the Magnetic Order and Pairing Channels in Fe Pnictide Superconductors

A two-orbital model for Fe-pnictide superconductors is investigated using computational techniques on two-dimensional square clusters. The hopping amplitudes are derived from orbital overlap integrals, or by band structure fits, and the spin frustrating effect of the plaquette-diagonal Fe-Fe hopping is remarked. A spin 'striped' state is stable in a broad range of couplings in the undoped regime, in agreement with neutron scattering. Adding two electrons to the undoped ground state of a small cluster, the dominant pairing operators are found. Depending on parameters, two pairing operators were identified: they involve inter-xz-yz orbital combinations forming spin singlets or triplets, transforming according to the B_2g and A_2g representations of the D_4h group, respectively.

cond-mat.str-el↗

arXiv2010

Coexistence of Pairing Tendencies and Ferromagnetism in a Doped Two-Orbital Hubbard Model on Two-Leg Ladders

Using the Density Matrix Renormalization Group and two-leg ladders, we investigate an electronic two-orbital Hubbard model including plaquette diagonal hopping amplitudes. Our goal is to search for regimes where charges added to the undoped state form pairs, presumably a precursor of a superconducting state.For the electronic density $ρ=2$, i.e. the undoped limit, our investigations show a robust $(π,0)$ antiferromagnetic ground state, as in previous investigations. Doping away from $ρ=2$ and for large values of the Hund coupling $J$, a ferromagnetic region is found to be stable. Moreover, when the interorbital on-site Hubbard repulsion is smaller than the Hund coupling, i.e. for $U'<J$ in the standard notation of multiorbital Hubbard models, our results indicate the coexistence of pairing tendencies and ferromagnetism close to $ρ=2$. These results are compatible with previous investigations using one dimensional systems. Although further research is needed to clarify if the range of couplings used here is of relevance for real materials, such as superconducting heavy fermions or pnictides, our theoretical results address a possible mechanism for pairing that may be active in the presence of short-range ferromagnetic fluctuations.

cond-mat.str-el↗

arXiv2009

Electronic self-organization in the single-layer manganite $\rm Pr_{\it 1-x}Ca_{\it 1+x}MnO_4$

We use neutron scattering to investigate the doping evolution of the magnetic correlations in the single-layer manganite $\rm Pr_{\it 1-x}Ca_{\it 1+x}MnO_4$, away from the $x=0.5$ composition where the CE-type commensurate antiferromagnetic (AF) structure is stable. We find that short-range incommensurate spin correlations develop as the system is electron doped ($x<0.5$), which coexist with the CE-type AF order. This suggests that electron doping in this system induces an inhomogeneous electronic self-organization, where commensurate AF patches with $x=0.5$ are separated by electron-rich domain walls with short range magnetic correlations. This behavior is strikingly different than for the perovksite $\rm Pr_{\it 1-x}Ca_{\it x}MnO_3$, where the long-range CE-type commensurate AF structure is stable over a wide range of electron or hole doping around $x=0.5$.

cond-mat.str-el↗

arXiv2009

Properties of a two orbital model for oxypnictide superconductors: Magnetic order, B_2g spin-singlet pairing channel, and its nodal structure

A two orbital model for the new Fe-based superconductors is studied using the Lanczos method as well as pairing mean-field approximations. Our main goals are (i) to provide a comprehensive analysis of this model using numerical techniques with focus on half-filling and on the state with two more electrons than half-filling and (ii) to investigate the nodal structure of the mean-field superconducting state and compare the results with angle-resolved photoemission data. In particular, we provide evidence that at half-filling spin 'stripes', as observed experimentally, dominate over competing states. Depending on parameters, the state with two more electrons added to half filling is either triplet or singlet. Since experiments suggest spin singlet pairs, our focus is on this state. Under rotation, it transforms as the B_2g representation of the D_4h group. We also show that the s+/- pairing operator transforms as A_1g and becomes dominant only in an unphysical regime of the model where the undoped state is an insulator. For robust values of the effective electronic attraction producing the Cooper pairs, assumption compatible with recent angle-resolved photoemission (ARPES) results that suggesting small Cooper-pair size, the nodes of the two-orbital model are found to be located only at the electron pockets. Since recent ARPES efforts have searched for nodes at the hole pockets or only in a few directions at the electron pockets, our results for the nodal distribution may help to guide future experiments. More in general, the investigations reported here aim to establish several of the properties of the two orbital model. Only a detailed comparison with experiments will clarify how far this simple model present a valid description of the Fe pnictides.

cond-mat.supr-con↗

arXiv2008

Charge transfer in heterostructures of strongly correlated materials

In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover, new results are also included here. They correspond to the generation of a metallic state by mixing insulators in a multilayer geometry, using the Hubbard and Double Exchange models. For the latter, the resulting metallic state is also ferromagnetic. This illustrates how electron or hole doping via transfer of charge in multilayers can lead to the study of phase diagrams of transition metal oxides in the clean limit. Currently, these phase diagrams are much affected by the disordering standard chemical doping procedure, which introduces quenched disorder in the material.

cond-mat.str-el↗

arXiv2007

Multi-Orbital Lattice Model for (Ga,Mn)As and Other Lightly Magnetically Doped Zinc-Blende-Type Semiconductors

We present a Hamiltonian in real space which is well suited to study numerically the behavior of holes introduced in III-V semiconductors by Mn doping when the III$^{3+}$ ion is replaced by Mn$^{2+}$. We consider the actual lattice with the diamond structure. Since the focus is on light doping by acceptors, a bonding combination of III and V p-orbitals is considered since the top of the valence band, located at the $Γ$ point, has p character in these materials. As a result, an effective model in which the holes hop between the sites of an fcc lattice is obtained. We show that around the $Γ$ point in momentum space the Hamiltonian for the undoped case is identical to the one for the Luttinger-Kohn model. The spin-orbit interaction is included as well as the on-site interaction between the spin of the magnetic impurity and the spin of the doped holes. The effect of Coulomb interactions between Mn$^{2+}$ and holes, as well as Mn$^{3+}$ doping are discussed. Through large-scale Monte Carlo simulations on a Cray XT3 supercomputer, we show that this model reproduces many experimental results for ${\rm Ga_{\it 1-x}Mn_{\it x}As}$ and ${\rm Ga_{\it 1-x}Mn_{\it x}Sb}$, and that the Curie temperature does not increase monotonically with $x$. The cases of Mn doped GaP and GaN, in which Mn$^{3+}$ is believed to play a role, are also studied.

cond-mat.mtrl-sci↗

arXiv2007

Electron Doping of Cuprates via Interfaces with Manganites

The electron doping of undoped high-$T_c$ cuprates via the transfer of charge from manganites (or other oxides) using heterostructure geometries is here theoretically discussed. This possibility is mainly addressed via a detailed analysis of photoemission and diffusion voltage experiments, which locate the Fermi level of manganites above the bottom of the upper Hubbard band of some cuprate parent compounds. A diagram with the relative location of Fermi levels and gaps for several oxides is presented. The procedure discussed here is generic, allowing for the qualitative prediction of the charge flow direction at several oxide interfaces. The addition of electrons to antiferromagnetic Cu oxides may lead to a superconducting state at the interface with minimal quenched disorder. Model calculations using static and dynamical mean-field theory, supplemented by a Poisson equation formalism to address charge redistribution at the interface, support this view. The magnetic state of the manganites could be antiferromagnetic or ferromagnetic. The former is better to induce superconductivity than the latter, since the spin-polarized charge transfer will be detrimental to singlet superconductivity. It is concluded that in spite of the robust Hubbard gaps, the electron doping of undoped cuprates at interfaces appears possible, and its realization may open an exciting area of research in oxide heterostructures.

cond-mat.str-el↗

arXiv2007

The Crossover from Impurity to Valence Band in Diluted Magnetic Semiconductors: The Role of the Coulomb Attraction by Acceptor

The crossover between an impurity band (IB) and a valence band (VB) regime as a function of the magnetic impurity concentration in models for diluted magnetic semiconductors (DMS) is studied systematically by taking into consideration the Coulomb attraction between the carriers and the magnetic impurities. The density of states and the ferromagnetic transition temperature of a Spin-Fermion model applied to DMS are evaluated using Dynamical Mean-Field Theory (DMFT) and Monte Carlo (MC) calculations. It is shown that the addition of a square-well-like attractive potential can generate an IB at small enough Mn doping $x$ for values of the $p-d$ exchange $J$ that are not strong enough to generate one by themselves. We observe that the IB merges with the VB when $x >= x_c$ where $x_c$ is a function of $J$ and the Coulomb attraction strength $V$. Using MC calculations, we demonstrate that the range of the Coulomb attraction plays an important role. While the on-site attraction, that has been used in previous numerical simulations, effectively renormalizes $J$ for all values of $x$, an unphysical result, a nearest-neighbor range attraction renormalizes $J$ only at very low dopings, i.e., until the bound holes wave functions start to overlap. Thus, our results indicate that the Coulomb attraction can be neglected to study Mn doped GaSb, GaAs, and GaP in the relevant doping regimes, but it should be included in the case of Mn doped GaN that is expected to be in the IB regime.

cond-mat.mtrl-sci↗

arXiv2006

Critical Temperatures of a Two-Band Model for Diluted Magnetic Semiconductors

Using Dynamical Mean Field Theory (DMFT) and Monte Carlo (MC) simulations, we study the ferromagnetic transition temperature Tc of a two-band model for Diluted Magnetic Semiconductors (DMS), varying coupling constants, hopping parameters, and carrier densities. We found that Tc is optimized at all fillings p when both impurity bands (IB) fully overlap in the same energy range, namely when the exchange couplings J and bandwidths are identical. The optimal Tc is found to be about twice larger than the maximum value obtained in the one-band model, showing the importance of multiband descriptions of DMS at intermediate J's.

cond-mat.mtrl-sci↗

arXiv2005

Study of the One- and Two-Band Models for Colossal Magnetoresistive Manganites Using the Truncated Polynomial Expansion Method

Considerable progress has been recently made in the theoretical understanding of the colossal magnetoresistance (CMR) effect in manganites. The analysis of simple models with two competing states and a resistor network approximation to calculate conductances has confirmed that CMR effects can be theoretically reproduced using non-uniform clustered states. In this paper, the recently proposed Truncated Polynomial Expansion method (TPEM) for spin-fermion systems is tested using the double-exchange one-band, with finite Hund coupling $J_{\rm H}$, and two-band, with infinite $J_{\rm H}$, models. Two dimensional lattices as large as 48$\times$48 are studied, far larger than those that can be handled with standard exact diagonalization (DIAG) techniques for the fermionic sector. The clean limit (i.e. without quenched disorder) is here analyzed in detail. Phase diagrams are obtained, showing first-order transitions separating ferromagnetic metallic from insulating states. A huge magnetoresistance is found at low temperatures by including small magnetic fields, in excellent agreement with experiments. However, at temperatures above the Curie transition the effect is much smaller confirming that the standard finite-temperature CMR phenomenon cannot be understood using homogeneous states. By comparing results between the two methods, TPEM and DIAG, on small lattices, and by analyzing the systematic behavior with increasing cluster sizes, it is concluded that the TPEM is accurate to handle realistic manganite models on large systems. Our results pave the way to a frontal computational attack of the colossal magnetoresistance phenomenon using double-exchange like models, on large clusters, and including quenched disorder.

cond-mat.mtrl-sci↗