arXiv subjects

F. Manghi

Publications and source records attributed to F. Manghi.

15 recordsLinked to original sources

arXiv2016

Periodically driven interacting electrons in 1D: a many-body Floquet approach

We propose a method to study the time evolution of correlated electrons driven by an harmonic perturbation. Combining Floquet formalism to include the time-dependent field and Cluster Perturbation Theory to solve the many-body problem in the presence of short-range correlations, we treat the electron double dressing - by photons and by e-e interaction - on the same footing. We apply the method to an extended Hubbard chain at half occupation and we show that in the regime of small field frequency and for given values of field strength the zero-mode Floquet band is no more gapped and the system recovers a metallic state. Our results are indicative of an omnipresent mechanism for insulator-to-metal transition in 1D systems.

cond-mat.str-el↗

arXiv2015

Topological properties of the bond-modulated honeycomb lattice

We study the combined effects of lattice deformation, e-e interaction and spin-orbit coupling in a two-dimensional (2D) honeycomb lattice. We adopt different kinds of hopping modulation--generalized dimerization and a Kekule distortion--and calculate topological invariants for the non-interacting system and for the interacting system. We identify the parameter range (Hubbard U, hopping modulation, spin-orbit coupling) where the 2D system behaves as a trivial insulator or Quantum Spin Hall Insulator.

cond-mat.str-el↗

arXiv2015

Topological invariants in interacting Quantum Spin Hall: a Cluster Perturbation Theory approach

Using Cluster Perturbation Theory we calculate Green's functions, quasi-particle energies and topological invariants for interacting electrons on a 2-D honeycomb lattice, with intrinsic spin-orbit coupling and on-site e-e interaction. This allows to define the parameter range (Hubbard U vs spin-orbit coupling) where the 2D system behaves as a trivial insulator or Quantum Spin Hall insulator. This behavior is confirmed by the existence of gapless quasi-particle states in honeycomb ribbons. We have discussed the importance of the cluster symmetry and the effects of the lack of full translation symmetry typical of CPT and of most Quantum Cluster approaches. Comments on the limits of applicability of the method are also provided.

cond-mat.str-el↗

arXiv2013

Multi-orbital Cluster Perturbation Theory for transition metal oxides

We present an extension of Cluster Perturbation Theory to include many body correlations associated to local e-e repulsion in real materials. We show that this approach can describe the physics of complex correlated materials where different atomic species and different orbitals coexist. The prototypical case of MnO is considered.

cond-mat.str-el↗

arXiv2010

Effects of electronic correlation on X-Ray absorption and dichroic spectra at L$_{2,3}$ edge

We present a new theoretical approach to describe X-Ray absorption and Magnetic Circular Dichroism spectra in the presence of e-e correlation. Our approach provides an unified picture to include correlations in both charged and neutral excitations, namely in direct / inversion photoemission where electrons are removed/added, and photo absorption where electrons are promoted from core levels to empty states. We apply this approach to the prototypical case of L$_{2,3}$ edge of 3$d$ transition metals and we show that the inclusion of many body effects in the core level excitations is essential to reproduce, together with satellite structures in core level photoemission, the observed asymmetric line shapes in X-ray absorption and dichroic spectra.

cond-mat.mtrl-sci↗

arXiv2010

Quantitative determination of spin-dependent quasiparticle lifetimes and electronic correlations in hcp cobalt

We report on a quantitative investigation of the spin-dependent quasiparticle lifetimes and electron correlation effects in ferromagnetic hcp Co(0001) by means of spin and angle-resolved photoemission spectroscopy. The experimental spectra are compared in detail to state-of-the-art many-body calculations within the dynamical mean field theory and the three-body scattering approximation, including a full calculation of the one-step photoemission process. From this comparison we conclude that although strong local many-body Coulomb interactions are of major importance for the qualitative description of correlation effects in Co, more sophisticated many-body calculations are needed in order to improve the quantitative agreement between theory and experiment, in particular concerning the linewidths. The quality of the overall agreement obtained for Co indicates that the effect of non-local correlations becomes weaker with increasing atomic number.

cond-mat.mtrl-sci↗

arXiv2009

About the strength of correlation effects in the electronic structure of iron

The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are compared to theoretical calculations within the three-body scattering approximation and within the dynamical mean-field theory, together with one-step model calculations of the photoemission process. This comparison indicates that the present state of the art many-body calculations, although improving the description of correlation effects in Fe, give too small mass renormalizations and scattering rates thus demanding more refined many-body theories including non-local fluctuations.

cond-mat.str-el↗

arXiv2009

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.

cond-mat.mtrl-sci↗

arXiv2004

First principle theory of correlated transport through nano-junctions

We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the interacting electron system. We apply this framework to analyze the effect of short range interactions on Pt atomic wires and discuss the coherent and incoherent correction to the mean-field approach.

cond-mat.str-el↗

arXiv2004

Molecular phases in coupled quantum dots

We present excitation energy spectra of few-electron vertically coupled quantum dots for strong and intermediate inter-dot coupling. By applying a magnetic field, we induce ground state transitions and identify the corresponding quantum numbers by comparison with few-body calculations. In addition to atomic-like states, we find novel "molecular-like" phases. The isospin index characterizes the nature of the bond of the artificial molecule and this we control. Like spin in a single quantum dot, transitions in isospin leading to full polarization are observed with increasing magnetic field.

cond-mat.mes-hall↗

arXiv2003

The coordination dependence of electric-field gradients and hyperfine fields at 5sp impurities on fcc metal surfaces

We present a comparison between accurate \textit{ab initio} calculations and a high-quality experimental data set (1986-2002) of electric-field gradients and magnetic hyperfine fields of Cd at different sites on Ni, Cu, Pd and Ag surfaces. Experiments found a systematic rule to assign surface sites on (100) and (111) surfaces based on the main component of the electric-field gradient, a rule that does not work for (110) surfaces. Our calculations show that this particular rule is a manifestation of a more general underlying systematic behavior. When looked upon from this point of view, (100), (111) \emph{and} (110) surfaces behave in precisely the same way. The experimentally observed parabolic coordination number dependence of the Cd magnetic hyperfine field at Ni surfaces is verified as a general trend, but we demonstrate that individual cases can significantly deviate from it. It is shown that the hyperfine fields of other 5sp impurities at Ni surfaces have their own, typical coordination number dependence. A microscopic explanation for the different dependencies is given in terms of the details of the s-DOS near the Fermi level.

cond-mat.mtrl-sci↗

arXiv2003

Structure optimization effects on the electronic properties of Bi$_2$Sr$_2$CaCu$_2$O$_8$

We present detailed first-principles calculations for the normal state electronic properties of the high T$_C$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_8$, by means of the linearized augmented plane wave (LAPW) method within the framework of density functional theory (DFT). As a first step, the body centered tetragonal (BCT) cell has been adopted, and optimized regarding its volume, $c/a$ ratio and internal atomic positions by total energy and force minimizations. The full optimization of the BCT cell leads to small but visible changes in the topology of the Fermi surface, rounding the shape of CuO$_2$ barrels, and causing both the BiO bands, responsible for the pockets near the \textit{M} 2D symmetry point, to dip below the Fermi level. We have then studied the influence of the distortions in the BiO plane observed in nature by means of a $\sqrt{2}\times\sqrt{2}$ orthorhombic cell (AD-ORTH) with $Bbmb$ space group. Contrary to what has been observed for the Bi-2201 compound, we find that for Bi-2212 the distortion does not sensibly shift the BiO bands which retain their metallic character. As a severe test for the considered structures we present Raman-active phonon frequencies ($q = 0$) and eigenvectors calculated within the frozen-phonon approximation. Focussing on the totally symmetric A$_{g}$ modes, we observe that for a reliable attribution of the peaks observed in Raman experiments, both $c$- and a-axis vibrations must be taken into account, the latter being activated by the in-plane orthorhombic distortion.

cond-mat.mtrl-sci↗

arXiv1999

Multiple quantum phases in artificial double-dot molecules

We study coupled semiconductor quantum dots theoretically through a generalized Hubbard approach, where intra- and inter-dot Coulomb Correlation, as well as tunneling effects are described on the basis of realistic electron wavefunctions. We find that the ground-state configuration of vertically-coupled double dots undergoes non-trivial quantum transitions as a function of the inter-dot distance d; at intermediate values of d we predict a new phase that should be observable in the addition spectra and in the magnetization changes.

cond-mat.mes-hall↗

arXiv1999

Enhancement of Coulomb interactions in semiconductor nanostructures by dielectric confinement

We present a theoretical analysis of the effect of dielectric confinement on the Coulomb interaction in dielectrically modulated quantum structures. We discuss the implications of the strong enhancement of the electron-hole and electron-electron coupling for two specific examples: (i) GaAs-based quantum wires with remote oxide barriers, where combined quantum and dielectric confinements are predicted to lead to room temperature exciton binding, and (ii) semiconductor quantum dots in colloidal environments, where the many-body ground states and the addition spectra are predicted to be drastically altered by the dielectric environment.

cond-mat.mtrl-sci↗

arXiv1997

On-site correlation in valence and core states of ferromagnetic nickel

We present a method which allows to include narrow-band correlation effects into the description of both valence and core states and we apply it to the prototypical case of nickel. The results of an ab-initio band calculation are used as input mean-field eigenstates for the calculation of self-energy corrections and spectral functions according to a three-body scattering solution of a multi-orbital Hubbard hamiltonian. The calculated quasi-particle spectra show a remarkable agreement with photoemission data in terms of band width, exchange splitting, satellite energy position of valence states, spin polarization of both the main line and the satellite of the 3p core level.

cond-mat.str-el↗