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Matteo Gatti

Publications and source records attributed to Matteo Gatti.

46 records · Page 3Linked to original sources

Symmetry of the Fermi surface and evolution of the electronic structure across the paramagnetic-helimagnetic transition in MnSi/Si(111)

MnSi has been extensively studied for five decades, nonetheless detailed information on the Fermi surface (FS) symmetry is still lacking. This missed information prevented from a comprehensive understanding the nature of the magnetic interaction in this material. Here, by performing angle-resolved photoemission spectroscopy on high-quality MnSi films epitaxially grown on Si(111), we unveil the FS symmetry and the evolution of the electronic structure across the paramagnetic-helimagnetic transition at T$_C$ $\sim$ 40 K, along with the appearance of sharp quasiparticle emission below T$_C$. The shape of the resulting FS is found to fulfill robust nesting effects. These effects can be at the origin of strong magnetic fluctuations not accounted for by state-of-art quasiparticle self-consistent GW approximation. From this perspective, the unforeseen quasiparticle damping detected in the paramagnetic phase and relaxing only below T$_C$, along with the persistence of the d-bands splitting well above T$_C$, at odds with a simple Stoner model for itinerant magnetism, open the search for exotic magnetic interactions favored by FS nesting and affecting the quasiparticles lifetime.

cond-mat.str-el↗

Instantaneous band gap collapse in photoexcited monoclinic VO$_2$ due to photocarrier doping

Using femtosecond time-resolved photoelectron spectroscopy we demonstrate that photoexcitation transforms monoclinic VO$_2$ quasi-instantaneously into a metal. Thereby, we exclude an 80 femtosecond structural bottleneck for the photoinduced electronic phase transition of VO$_2$. First-principles many-body perturbation theory calculations reveal a high sensitivity of the VO$_2$ bandgap to variations of the dynamically screened Coulomb interaction, supporting a fully electronically driven isostructral insulator-to-metal transition. We thus conclude that the ultrafast band structure renormalization is caused by photoexcitation of carriers from localized V 3d valence states, strongly changing the screening \emph{before} significant hot-carrier relaxation or ionic motion has occurred.

cond-mat.str-el↗

Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides

Two-dimensional transition-metal dichalcogenides (TMDs) are gaining increasing attention as alternative to graphene for their very high potential in optoelectronics applications. Here we consider two prototypical metallic 2D TMDs, NbSe$_2$ and TaS$_2$. Using a first-principles approach, we investigate the properties of the localised intraband $d$ plasmon that cannot be modelled on the basis of the homogeneous electron gas. Finally, we discuss the effects of the reduced dimensionality on the plasmon dispersion through the interplay between interband transitions and local-field effects. This result can be exploited to tune the plasmonic properties of these novel 2D materials.

cond-mat.mtrl-sci↗

The role of non-local exchange in the electronic structure of correlated oxides

We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and semilocal density approximations (LDA and GGA) of density-functional theory yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the role of non-local exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure description of the electronic properties in qualitative agreement with the experimental photoemission results. To this end, we make use of hybrid functionals that mix a portion of non-local Fock exchange with the local LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid functionals for correlated transition-metal oxides.

cond-mat.mtrl-sci↗

The valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites

The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a prototypical example, we compare experimental high energy photoemission spectra with GW calculations and analyze the origin of the GW failure. We then propose an approximation to the functional differential equation that determines the exact one-body Green's function, whose solution has an exponential form. This yields a calculated spectrum, including cross sections, secondary electrons, and an estimate for extrinsic and interference effects, in excellent agreement with experiment. Our result can be recast as a dynamical vertex correction beyond GW, giving hints for further developments.

cond-mat.str-el↗

Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory

Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of parameters met in experimental conditions has so far delayed its extensive use in inhomogeneous systems. On the other side, in many-body perturbation theory (MBPT) accurate approximations are available, but at a price of a higher computational cost. In the present work the possibility of combining the advantages of both approaches is exploited. In this way an exact equation for the exchange-correlation kernel of TDCDFT is obtained, which opens the way for a systematic improvement of the approximations adopted in practical applications. Finally, an approximate kernel for an efficient calculation of spectra of solids and molecular conductances is suggested and its validity discussed.

cond-mat.str-el↗

Electronic properties of molecular solids: the peculiar case of solid Picene

Recently, a new organic superconductor, K-intercalated Picene with high transition temperatures $T_c$ (up to 18\,K) has been discovered. We have investigated the electronic properties of the undoped relative, solid picene, using a combination of experimental and theoretical methods. Our results provide detailed insight into the occuopied and unoccupied electronic states.

cond-mat.supr-con↗

Sodium: a charge-transfer insulator at high pressures

By means of first-principles methods we analyze the optical response of transparent dense sodium as a function of applied pressure. We discover an unusual kind of charge-transfer exciton that proceeds from the interstitial distribution of valence electrons repelled away from the ionic cores by the Coulomb interaction and the Pauli repulsion. The predicted absorption spectrum shows a strong anisotropy with light polarization that just at pressures above the metal-insulator transition manifests as sodium being optically transparent in one direction but reflective in the other. This result provides a key information about the crystal structure of transparent sodium, a new unconventional inorganic electride.

cond-mat.mtrl-sci↗

Valence band electronic structure of V2O3: identification of V and O bands

We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V2O3. The analysis of our experimental results, covering an extended photon energy range (20-6000 eV) and combined with GW calculations, allow us to identify the nature of the orbitals contributing to the total spectral weight at different binding energies, and in particular to locate the V 4s at about 8 eV binding energy. From this comparative analysis we can conclude that the intensity of the quasiparticle photoemission peak, observed close to the Fermi level in the paramagnetic metallic phase upon increasing photon energy, does not have a significant correlation with the intensity variation of the O 2p and V 3d yield, thus confirming that bulk sensitivity is an essential requirement for the detection of this coherent low energy excitation.

cond-mat.str-el↗

Transforming nonlocality into frequency dependence: a shortcut to spectroscopy

Measurable spectra are theoretically very often derived from complicated many-body Green's functions. In this way, one calculates much more information than actually needed. Here we present an in principle exact approach to construct effective potentials and kernels for the direct calculation of electronic spectra. In particular, the potential that yields the spectral function needed to describe photoemission turns out to be dynamical but {\it local} and {\it real}. As example we illustrate this ``photoemission potential'' for sodium and aluminium, modelled as homogeneous electron gas, and discuss in particular its frequency dependence stemming from the nonlocality of the corresponding self-energy. We also show that our approach leads to a very short derivation of a kernel that is known to well describe absorption and energy-loss spectra of a wide range of materials.

cond-mat.mtrl-sci↗