arXiv subjects

Elbio Dagotto

Publications and source records attributed to Elbio Dagotto.

At least 181 records · Page 10Linked to original sources

arXiv2010

Three orbital model for the iron-based superconductors

The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these materials. While the shape of the Fermi surface (FS) obtained with the local density approximation (LDA) can be reproduced by a two-orbital model, it has been argued that the bands that cross the chemical potential result from the strong hybridization of three of the Fe 3d orbitals. For this reason, a three-orbital Hamiltonian obtained with the Slater-Koster formalism by considering the hybridization of the As p orbitals with the Fe d_xz,d_yz, and d_xy orbitals is discussed here. This model reproduces qualitatively the FS shape and orbital composition obtained by LDA calculations for undoped pnictides when four electrons per Fe are considered. Within a mean-field approximation, its magnetic and orbital properties in the undoped case are described. With increasing Coulomb repulsion, four regimes are obtained: (1) paramagnetic, (2) magnetic (pi,0) spin order, (3) the same (pi,0) spin order but now including orbital order, and finally (4) a magnetic and orbital ordered insulator. The spin-singlet pairing operators allowed by the lattice and orbital symmetries are also constructed. It is found that for pairs of electrons involving up to diagonal nearest-neighbors sites, the only fully gapped and purely intraband spin-singlet pairing operator is given by Delta(k)=f(k)\sum_{alpha} d_{k,alpha,up}d_{-k,alpha,down} with f(k)=1 or f(k)=cos(k_x)cos(k_y) which would arise only if the electrons in all different orbitals couple with equal strength to the source of pairing.

cond-mat.supr-con↗

arXiv2009

Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

We use a combination of first principles many-body methods and the numerical renormalization-group technique to study the Kondo regime of cobalt-porphyrin compounds adsorbed on a Cu(111) surface. We find the Kondo temperature to be highly sensitive to both molecule charging and distance to the surface, which can explain the variations observed in recent scanning tunneling spectroscopy measurements. We discuss the importance of many-body effects in the molecular electronic structure controlling this phenomenon and suggest scenarios where enhanced temperatures can be achieved in experiments.

cond-mat.mes-hall↗

arXiv2009

On interband pairing in multiorbital systems

The discovery of high-$T_c$ superconductivity in the pnictides, materials with a Fermi surface determined by several bands, highlights the need to understand how superconductivity arises in multiband systems. In this effort, using symmetry considerations and mean-field approximations, we discuss how strong hybridization among orbitals may lead to both intra and interband pairing, and we present calculations of the spectral functions to guide the experimental search for this kind of state.

cond-mat.supr-con↗

arXiv2009

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.

cond-mat.mtrl-sci↗

arXiv2009

Striped Multiferroic Phase in Double-Exchange Model for Quarter-Doped Manganites

The phase diagram of quarter-hole-doped perovskite manganites is investigated using the doubleexchange model. An exotic striped type-II multiferroic phase, where 25% of the nearest-neighbor spin couplings are orthogonal to each other, is found in the narrow-bandwidth region. Comparing with the spiral-spin ordering phase of undoped manganites, the multiferroic Curie temperature of the new phase is estimated to be ~4 times higher, while the ferroelectric polarization is similar in magnitude. Our study provides a path for noncollinear spin multiferroics based on electronic self-organization, different from the traditional approach based on superexchange frustration.

cond-mat.str-el↗

arXiv2009

Double-exchange model study of multiferroic $R$MnO$_3$ perovskites

In this proceeding, recent theoretical investigations by the authors on the multiferroic $R$MnO$_3$ perovskites are briefly reviewed at first. Using the double-exchange model, the realistic spiral spin order in undoped manganites such as TbMnO$_3$ and DyMnO$_3$ is well reproduced by incorporating a weak next-nearest neighbor superexchange ($\sim10%$ of nearest neighbor superexchange) and moderate Jahn-Teller distortion. The phase transitions from the A-type antiferromagnet (as in LaMnO$_3$), to the spiral phase (as in TbMnO$_3$), and finally to the E-type antiferromagnet (as in HoMnO$_3$), with decreasing size of the $R$ ions, were also explained. Moreover, new results of phase diagram of the three-dimensional lattice are also included. The ferromagnetic tendency recently discovered in the LaMnO$_3$ and TbMnO$_3$ thin films is explained by considering the substrate stress. Finally, the relationship between our double-exchange model and a previously used $J_1$-$J_2$-$J_3$ model is further discussed from the perspective of spin wave excitations.

cond-mat.str-el↗

arXiv2009

Electronic and Magnetic Properties of $\rm{RMnO}_3/\rm{AMnO}_3$ Heterostructures

In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the Poisson's equation. We find that the state stabilized near the interface of the heterostructure is similar to the state of the bulk compound $\rm{(R,A)MO}$ at electronic density close to 0.5. Depending on the bandwidth it will be a charge and orbital ordered CE state or an A-AF state with $x^2-y^2$ orbital order. Our results can explain some properties of long-period superlattices. As another interesting result, we find exotic intermediate states stabilized in between the interface and the bulk-like regimes of the heterostructure. For instance, a spin "canted CE" state and others. They may not have an analog in experimentally known bulk phase diagrams, but provide a natural interpolation between magnetically-ordered states that are stable in the bulk at different electronic densities.

cond-mat.str-el↗

arXiv2009

Phonon-assisted tunneling and two-channel Kondo physics in molecular junctions

The interplay between vibrational modes and Kondo physics is a fundamental aspect of transport properties of correlated molecular conductors. We present theoretical results for a single molecule in the Kondo regime connected to left and right metallic leads, creating the usual coupling to a conduction channel with left-right parity ("even"). A center-of-mass vibrational mode introduces an additional, phonon-assisted, tunneling through the antisymmetric ("odd") channel. A non-Fermi liquid fixed point, reminiscent of the two-channel Kondo effect, appears at a critical value of the phonon-mediated coupling strength. Our numerical renormalization-group calculations for this system reveal non-Fermi-liquid behavior at low temperatures over lines of critical points. Signatures of this strongly correlated state are prominent in the thermodynamic properties and in the linear conductance.

cond-mat.mes-hall↗

arXiv2009

Non-magnetic B-site Impurities Induce Ferromagnetic Tendencies in CE Manganites

Using a two-orbital model and Monte Carlo simulations, we investigate the effect of nonmagnetic B-site substitution on half-doped CE-type manganites. The lattice defects induced by this substitution destabilize the CE phase, which transforms into (1) the ferromagnetic (FM) metallic competing state, or (2) a regime with short-range FM clusters, or (3) a spin-glass state, depending on couplings and on the valence of the B-site substitution. While a C-type antiferromagnetic state is usually associated with an average $e_{\rm g}$ charge density less than 0.5, the nonmagnetic B-site substitution that lowers the $e_{\rm g}$ charge density is still found to enhance the FM tendency in our simulations. The present calculations are in qualitative agreement with experiments and provide a rationalization for the complex role of nonmagnetic B-site substitution in modulating the phase transitions in manganites.

cond-mat.str-el↗

arXiv2008

Magnetic and Metallic State at Intermediate Hubbard U Coupling in Multiorbital Models for Undoped Fe Pnictides

Multi-orbital Hubbard model Hamiltonians for the undoped parent compounds of the Fe-pnictide superconductors are here investigated using mean-field techniques. For a realistic four-orbital model, our results show the existence of an intermediate Hubbard U coupling regime where the mean-field ground state has spin stripe magnetic order, as in neutron scattering experiments, while remaining metallic, due to the phenomenon of band overlaps. The angle-resolved photoemission intensity and Fermi surface of this magnetic and metallic state are discussed. Other models are also investigated, including a two orbital model where not only the mean-field technique can be used, but also Exact Diagonalization in small clusters and the Variational Cluster Approximation in the bulk. The combined results of the three techniques point toward the existence of an intermediate-coupling magnetic and metallic state in the two-orbital model, similar to the intermediate coupling mean-field state of the four-orbital model. We conclude that the state discussed here is compatible with the experimentally known properties of the undoped Fe-pnictides.

cond-mat.supr-con↗

arXiv2008

Metal-insulator transition in $(LaMnO_3)_{2n}/(SrMnO_3)_n$ superlattices

The modulation of charge density and spin order in (LaMnO$_3$)$_{2n}$/(SrMnO$_3$)$_n$ ($n$=1-4) superlattices is studied via Monte Carlo simulations of the double-exchange model. G-type antiferromagnetic barriers in the SrMnO$_{3}$ regions with low charge density are found to separate ferromagnetic LaMnO$_{3}$ layers with high charge density. The recently experimentally observed metal-insulator transition with increasing $n$ is reproduced in our studies, and $n=3$ is found to be the critical value.

cond-mat.str-el↗

arXiv2008

Origin of the multiferroic spiral spin-order in the RMnO3 perovskites

The origin of the spiral spin-order in perovskite multiferroic manganites $R$MnO$_{3}$ ($RE=$ Tb or Dy) is here investigated using a two $e_{\rm g}$-orbitals double-exchange model. Our main result is that the experimentally observed spiral phase can be stabilized by introducing a relatively weak next-nearest-neighbor superexchange coupling ($\sim10%$ of the nearest-neighbor superexchange). Moreover, the Jahn-Teller lattice distortion is also shown to be essential to obtain a realistic spiral period. Supporting our conclusions, the generic phase diagram of undoped perovskite manganites is obtained using Monte Carlo simulations, showing phase transitions from the A-type antiferromagnet, to the spiral phase, and finally to the E-type antiferromagnet, with decreasing size of the $R$ ions. These results are qualitatively explained by the enhanced relative intensity of the superexchanges.

cond-mat.str-el↗

arXiv2008

Ferromagnetic tendency at the surface of CE charge-ordered manganites

Most previous investigations have shown that the surface of a ferromagnetic material may have antiferromagnetic tendencies. However, experimentally the opposite effect has been recently observed: ferromagnetism appears in some nano-sized manganites with a composition such that the antiferromagnetic charge-ordered CE state is observed in the bulk. A possible origin is the development of ferromagnetic correlations at the surface of these small systems. To clarify these puzzling experimental observations, we have studied the two-orbital double-exchange model near half-doping n=0.5, using open boundary conditions to simulate the surface of either bulk or nano-sized manganites. Considering the enhancement of surface charge density due to a possible AO termination (A = trivalent/divalent ion composite, O = oxygen), an unexpected surface phase-separated state emerges when the model is studied using Monte Carlo techniques on small clusters. This tendency suppresses the CE charge ordering and produces a weak ferromagnetic signal that could explain the experimental observations.

cond-mat.str-el↗

arXiv2008

Study of Short-distance Spin and Charge Correlations and Local Density-of-States in the CMR regime of the One-Orbital Model for Manganites

The metal-insulator transition, and the associated magnetic transition, in the colossal magnetoresistance (CMR) regime of the one-orbital model for manganites is here studied using Monte Carlo (MC) techniques. Both cooperative oxygen lattice distortions and a finite superexchange coupling among the $t_{\rm 2g}$ spins are included in our investigations. Charge and spin correlations are studied. In the CMR regime, a strong competition between the ferromagnetic metallic and antiferromagnetic charge-ordered insulating states is observed. This competition is shown to be important to understand the resistivity peak that appears near the critical temperature. Moreover, it is argued that the system is dynamically inhomogeneous, with short-range charge and spin correlations that slowly evolve with MC time, producing the glassy characteristics of the CMR state. The local density-of-states (LDOS) is also investigated, and a pseudogap (PG) is found to exist in the CMR temperature range. The width of the PG in the LDOS is calculated and directly compared with recent scanning-tunneling-spectroscopy (STS) experimental results. The agreement between our calculation and the experiment suggests that the depletion of the conductance at low bias observed experimentally is a reflection on the existence of a PG in the LDOS spectra, as opposed to a hard gap. The apparent homogeneity observed via STS techniques could be caused by the slow time characteristics of this probe. Faster experimental methods should unveil a rather inhomogeneous state in the CMR regime, as already observed in neutron scattering experiments.

cond-mat.str-el↗

arXiv2007

Dual nature of improper ferroelectricity in a magnetoelectric multiferroic

Using first principles calculations, we study the microscopic origin of ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We obtain the largest ferroelectric polarization observed in the whole class of improper magnetic ferroelectrics to date. We find that the two proposed mechanisms for FE in multiferroics, lattice- and electronic-based, are simultaneously active in this compound: a large portion of the ferroelectric polarization arises due to quantum-mechanical effects of electron orbital polarization, in addition to the conventional polar atomic displacements. An interesting mechanism for switching the magnetoelectric domains by an electric field via a 180-degree coherent rotation of Mn spins is also proposed.

cond-mat.mtrl-sci↗

arXiv2007

Competing Ferromagnetic and Charge-Ordered States in Models for Manganites: the Origin of the CMR Effect

The one-orbital model for manganites with cooperative phonons and superexchange coupling $J_{\rm AF}$ has been investigated via large-scale Monte Carlo (MC) simulations. Results for two-orbitals are also briefly discussed. Focusing on electronic density $n$=0.75, a regime of competition between ferromagnetic (FM) metallic and charge-ordered (CO) insulating states was identified. In the vicinity of the associated bicritical point, colossal magnetoresistance (CMR) effects were observed. The CMR is associated with the development of short-distance correlations among polarons, above the spin ordering temperatures, resembling the charge arrangement of the low-temperature CO state.

cond-mat.str-el↗

arXiv2006

Large-Scale Monte Carlo Study of a Realistic Lattice Model for Ga_(1-x)Mn_xAs

The properties of Mn-doped GaAs are studied at several doping levels and hole compensations, using 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 supercomputer, using up to a thousand nodes, were needed to make this effort possible. Our analysis considers both the spin-orbit interaction and the random distribution of the Mn ions. The hopping amplitudes are functions of the GaAs Luttinger parameters. At the coupling J~1.2eV deduced from photoemission experiments, the MC Curie temperature and the shape of the magnetization curves are in agreement with experimental results for annealed samples. Although there are sizable differences with mean-field predictions, the system is found to be closer to a hole-fluid regime than to localized carriers.

cond-mat.str-el↗

arXiv2005

Complexity in Strongly Correlated Electronic Systems

A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This occurs in cases in which several physical interactions -- spin, charge, lattice, and/or orbital -- are simultaneously active. This phenomenon causes interesting effects, such as colossal magnetoresistance, and it also appears crucial to understand the high temperature superconductors. The spontaneous emergence of electronic nanometer-scale structures in transition metal oxides, and the existence of many competing states, are properties often associated with complex matter where nonlinearities dominate, such as soft materials and biological systems. This electronic complexity could have potential consequences for applications of correlated electronic materials, because not only charge (semiconducting electronic), or charge and spin (spintronics) are of relevance, but in addition the lattice and orbital degrees of freedom are active, leading to giant responses to small perturbations. Moreover, several metallic and insulating phases compete, increasing the potential for novel behavior.

cond-mat.str-el↗