arXiv subjects

E. Cappelluti

Publications and source records attributed to E. Cappelluti.

At least 19 recordsLinked to original sources

arXiv2024

Spin-dependent $π$$π^{\ast}$ gap in graphene on a magnetic substrate

We present a detailed analysis of the electronic properties of graphene/Eu/Ni(111). By using angle and spin-resolved photoemission spectroscopy and ab initio calculations, we show that the Eu-intercalation of graphene/Ni(111) restores the nearly freestanding dispersion of the $ππ^\ast$ Dirac cones at the K point with an additional lifting of the spin degeneracy due to the mixing of graphene and Eu states. The interaction with the magnetic substrate results in a large spin-dependent gap in the Dirac cones with a topological nature characterized by a large Berry curvature, and a spin-polarized van Hove singularity, whose closeness to the Fermi level gives rise to a polaronic band.

cond-mat.mes-hall↗

arXiv2022

Fingerprints of hot-phonon physics in time-resolved correlated quantum lattice dynamics

The time dynamics of the energy flow from electronic to lattice degrees of freedom in pump-probe setups could be strongly affected by the presence of a hot-phonon bottleneck, which can sustain longer coherence of the optically excited electronic states. Recently, hot-phonon physics has been experimentally observed and theoretically described in MgB$_2$, the electron-phonon based superconductor with $T_{\rm c}\approx 39$ K. By employing a combined ab-initio and quantum-field-theory approach and by taking MgB$_2$ as an example, here we propose a novel path for revealing the presence and characterizing the properties of hot phonons through a direct analysis of the information encoded in the lattice inter-atomic correlations. Such method exploits the underlying symmetry of the $E_{2g}$ hot modes characterized by a out-of-phase in-plane motion of the two boron atoms. Since hot phonons occur typically at high-symmetry points of the Brillouin zone, with specific symmetries of the lattice displacements, the present analysis is quite general and it could aid in revealing the hot-phonon physics in other promising materials, such as graphene, boron nitride, or black phosphorus.

cond-mat.mtrl-sci↗

arXiv2020

Ultrafast Hot Phonon Dynamics in MgB$_2$ Driven by Anisotropic Electron-Phonon Coupling

The zone-center $E_{2g}$ modes play a crucial role in MgB$_2$, controlling the scattering mechanisms in the normal state as well the superconducting pairing. Here, we demonstrate via first-principles quantum-field theory calculations that, due to the anisotropic electron-phonon interaction, a $hot$-$phonon$ regime where the $E_{2g}$ phonons can achieve significantly larger effective populations than other modes, is triggered in MgB$_2$ by the interaction with an ultra-short laser pulse. Spectral signatures of this scenario in ultrafast pump-probe Raman spectroscopy are discussed in detail, revealing also a fundamental role of nonadiabatic processes in the optical features of the $E_{2g}$ mode.

cond-mat.mtrl-sci↗

arXiv2019

Zero point motion and direct/indirect bandgap crossover in layered transition-metal dichalcogenides

Two-dimensional transition-metal dichalcogendes $MX_2$ (es. MoS$_2$, WS$_2$, MoSe$_2$, \ldots) are among the most promising materials for bandgap engineering. Widely studied in these compounds, by means of ab-initio techniques, is the possibility of tuning the direct-indirect gap character by means of in-plane strain. In such kind of calculations however the lattice degrees of freedom are assumed to be classical and frozen. In this paper we investigate in details the dependence of the bandgap character (direct vs. indirect) on the out-of-plane distance $h$ between the two chalcogen planes in each $MX_2$ unit. Using DFT calculations, we show that the bandgap character is indeed highly sensitive on the parameter $h$, in monolayer as well as in bilayer and bulk compounds, permitting for instance the switching from indirect to direct gap and from indirect to direct gap in monolayer systems. This scenario is furthermore analyzed in the presence of quantum lattice fluctuation induced by the zero-point motion. On the basis of a quantum analysis, we argue that the direct-indirect bandgap transitions induced by the out-of-plane strain as well by the in-plane strain can be regarded more as continuous crossovers rather than as real sharp transitions. The consequences on the physical observables are discussed.

cond-mat.mes-hall↗

arXiv2018

Scaling of the Fano effect of the in-plane Fe-As phonon and the superconducting critical temperature in Ba$_{1-x}$K$_{x}$Fe$_{2}$As$_{2}$

By means of infrared spectroscopy we determine the temperature-doping phase diagram of the Fano effect for the in-plane Fe-As stretching mode in Ba$_{1-x}$K$_{x}$Fe$_{2}$As$_{2}$. The Fano parameter $1/q^2$, which is a measure of the phonon coupling to the electronic particle-hole continuum, shows a remarkable sensitivity to the magnetic/structural orderings at low temperatures. More strikingly, at elevated temperatures in the paramagnetic/tetragonal state we find a linear correlation between $1/q^2$ and the superconducting critical temperature $T_c$. Based on theoretical calculations and symmetry considerations, we identify the relevant interband transitions that are coupled to the Fe-As mode. In particular, we show that a sizable $xy$ orbital component at the Fermi level is fundamental for the Fano effect and possibly also for the superconducting pairing.

cond-mat.supr-con↗

arXiv2016

Weak Localization in Electric-Double-Layer Gated Few-layer Graphene

We induce surface carrier densities up to $\sim7\cdot 10^{14}$cm$^{-2}$ in few-layer graphene devices by electric double layer gating with a polymeric electrolyte. In 3-, 4- and 5-layer graphene below 20-30K we observe a logarithmic upturn of resistance that we attribute to weak localization in the diffusive regime. By studying this effect as a function of carrier density and with ab-initio calculations we derive the dependence of transport, intervalley and phase coherence scattering lifetimes on total carrier density. We find that electron-electron scattering in the Nyquist regime is the main source of dephasing at temperatures lower than 30K in the $\sim10^{13}$cm$^{-2}$ to $\sim7 \cdot 10^{14}$cm$^{-2}$ range of carrier densities. With the increase of gate voltage, transport elastic scattering is dominated by the competing effects due to the increase in both carrier density and charged scattering centers at the surface. We also tune our devices into a crossover regime between weak and strong localization, indicating that simultaneous tunability of both carrier and defect density at the surface of electric double layer gated materials is possible.

cond-mat.mes-hall↗

arXiv2015

Massless Dirac cones in graphene: experiments and theory

The opening of a gap in single-layer graphene is often ascribed to the breaking of the equivalence between the two carbon sublattices. We show by angle-resolved photoemission spectroscopy that Ir- and Na-modified graphene grown on the Ir(111) surface presents a very large unconventional gap that can be described in terms of a phenomenological "massless" Dirac model. We discuss the consequences and differences of this model in comparison of the standard massive gap model, and we investigate the conditions under which such anomalous gap can arise from a spontaneous symmetry breaking.

cond-mat.mes-hall↗

arXiv2014

Momentum dependence of spin-orbit interaction effects in single-layer and multi-layer transition metal dichalcogenides

One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in spintronics and valleytronics devices. Here we present a detailed study of the effect of spin-orbit coupling (SOC) on the band structure of single-layer and bulk TMDs, including explicitly the role of the chalcogen orbitals and their hybridization with the transition metal atoms. To this aim, we combine density functional theory (DFT) calculations with a Slater-Koster tight-binding model. Whereas most of the previous tight-binding models have been restricted to the K and K' points of the Brillouin zone (BZ), here we consider the effect of SOC in the whole BZ, and the results are compared to the band structure obtained by DFT methods. The tight-binding model is used to analyze the effect of SOC in the band structure, considering separately the contributions from the transition metal and the chalcogen atoms. Finally, we present a scenario where, in the case of strong SOC, the spin/orbital/valley entanglement at the minimum of the conduction band at Q can be probed and be of experimental interest in the most common cases of electron-doping reported for this family of compounds.

cond-mat.mes-hall↗

arXiv2014

Reply to 'Comment on "Thermodynamics of quantum crystalline membranes"'

In this note, we reply to the comment made by E.I.Kats and V.V.Lebedev [arXiv:1407.4298] on our recent work "Thermodynamics of quantum crystalline membranes" [Phys. Rev. B 89, 224307 (2014)]. Kats and Lebedev question the validity of the calculation presented in our work, in particular on the use of a Debye momentum as a ultra-violet regulator for the theory. We address and counter argue the criticisms made by Kats and Lebedev to our work.

cond-mat.mes-hall↗

arXiv2014

Electronic properties of single-layer and multilayer transition metal dichalcogenides $MX_2$ ($M=$ Mo, W and $X=$ S, Se)

Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin devices. Here we review the electronic properties of semiconducting $MX_2$, where $M=$Mo or W and $X=$ S or Se. Based on of density functional theory calculations, which include the effect of spin-orbit interaction, we discuss the band structure of single-layer, bilayer and bulk compounds. The band structure of these compounds is highly sensitive to elastic deformations, and we review how strain engineering can be used to manipulate and tune the electronic and optical properties of those materials. We further discuss the effect of disorder and imperfections in the lattice structure and their effect on the optical and transport properties of $MX_2$. The superconducting transition in these compounds, which has been observed experimentally, is analyzed, as well as the different mechanisms proposed so far to explain the pairing. Finally, we include a discussion on the excitonic effects which are present in these systems.

cond-mat.mtrl-sci↗

arXiv2014

Thermodynamics of quantum crystalline membranes

We investigate the thermodynamic properties and the lattice stability of two-dimensional crystalline membranes, such as graphene and related compounds, in the low temperature quantum regime $T\rightarrow0$. A key role is played by the anharmonic coupling between in-plane and out-of plane lattice modes that, in the quantum limit, has very different consequences than in the classical regime. The role of retardation, namely of the frequency dependence, in the effective anharmonic interactions turns out to be crucial in the quantum regime. We identify a crossover temperature, $T^{*}$, between classical and quantum regimes, which is $\sim 70 - 90$ K for graphene. Below $T^{*}$, the heat capacity and thermal expansion coefficient decrease as power laws with decreasing temperature, tending to zero for $T\rightarrow0$ as required by the third law of thermodynamics.

cond-mat.mes-hall↗

arXiv2013

Coupling of the A_{1g} As-phonon to magnetism in iron pnictides

Charge, spin and lattice degrees of freedom are strongly entangled in iron superconductors. A neat consequence of this entanglement is the behavior of the A_{1g} As-phonon resonance in the different polarization symmetries of Raman spectroscopy when undergoing the magneto-structural transition. In this work we show that the observed behavior could be a direct consequence of the coupling of the phonons with the electronic excitations in the anisotropic magnetic state. We discuss this scenario within a five orbital tight-binding model coupled to phonons via the dependence of the Slater-Koster parameters on the As position. We identify two qualitatively different channels of the electron-phonon interaction: a geometrical one related to the Fe-As-Fe angle and another one associated with the modification upon As displacement of the Fe-As energy integrals pdsigma and pdpi. While both mechanisms result in a finite B_{1g} response, the behavior of the phonon intensity in the A_{1g} and B_{1g} Raman polarization geometries is qualitatively different when the coupling is driven by the angle or by the energy integral dependence. We discuss our results in view of the experimental reports.

cond-mat.str-el↗

arXiv2013

Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS$_2$

In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can be reproduced in terms of a tight-binding modelling of the single-layer hopping terms by simply adding the proper interlayer hoppings ruled by the chalcogenide atoms. We show that such tight-binding model permits to understand and control in a natural way the transition between a direct-gap band structure, in single-layer systems, to an indirect gap in multilayer compounds in terms of a momentum/orbital selective interlayer splitting of the relevant valence and conduction bands. The model represents also a suitable playground to investigate in an analytical way strain and finite-size effects.

cond-mat.mtrl-sci↗

arXiv2013

Interactions and superconductivity in heavily doped MoS2

We analyze the microscopic origin and the physical properties of the superconducting phase recently observed in MoS$_2$. We show how the combination of the valley structure of the conduction band, the density dependence of the screening of the long range Coulomb interactions, the short range electronic repulsion, and the relative weakness of the electron-phonon interactions, makes possible the existence of a phase where the superconducting order parameter has opposite signs in different valleys, resembling the superconductivity found in the pnictides and cuprates.

cond-mat.supr-con↗

arXiv2012

Charged-phonon theory and Fano effect in the optical spectroscopy of bilayer graphene

Since their discovery, graphene-based systems represent an exceptional playground to explore the emergence of peculiar quantum effects. The present paper focuses on the anomalous appearence of strong infrared phonon resonances in the optical spectroscopy of bilayer graphene and on their pronounced Fano-like asymmetry, both tunable in gated devices. By developing a full microscopic many-body approach for the optical phonon response we explain how both effects can be quantitatively accounted for by the quantum interference of electronic and phononic excitations. We show that the phonon modes borrow a large dipole intensity from the electronic background, the so-called charged-phonon effect, and at the same time interfer with it, leading to a typical Fano response. Our approach allows one to disentangle the correct selection rules that control the relative importance of the two (symmetric and antisymmetric) relevant phonon modes for different values of the doping and/or of the gap in bilayer graphene. Finally, we discuss the extension of the same theoretical scheme to the Raman spectroscopy, to explain the lack of the same features on the Raman phononic spectra. Besides its remarkable success in explaining the existing experimental data in graphene-based systems, the present theoretical approach offers a general scheme for the microscopic understanding of Fano-like features in a wide variety of other systems.

cond-mat.mes-hall↗

arXiv2012

Infrared phonon activity in pristine graphite

We study experimentally and theoretically the Fano-shaped phonon peak at 1590 cm$^{-1}$ (0.2 eV) in the in-plane optical conductivity of pristine graphite. We show that the anomalously large spectral weight and the Fano asymmetry of the peak can be qualitatively accounted for by a charged-phonon theory. A crucial role in this context is played by the particle-hole asymmetry of the electronic $π$-bands.

cond-mat.mtrl-sci↗

arXiv2012

Unconventional Hall effect in pnictides from interband interactions

We calculate the Hall transport in a multiband systems with a dominant interband interaction between carriers having electron and hole character. We show that this situation gives rise to an unconventional scenario, beyond the Boltzmann theory, where the quasiparticle currents dressed by vertex corrections acquire the character of the majority carriers. This leads to a larger (positive or negative) Hall coefficient than what expected on the basis of the carrier balance, with a marked temperature dependence. Our results explain the puzzling measurements in pnictides and they provide a more general framework for transport properties in multiband materials.

cond-mat.str-el↗

arXiv2012

Hopping-resolved electron-phonon coupling in bilayer graphene

In this paper we investigate the electron-phonon coupling in bilayer graphene, as a paradigmatic case for multilayer graphenes where interlayer hoppings are relevant. Using a frozen-phonon approach within the context of Density Functional Theory (DFT) and using different optical phonon displacements we are able to evaluate quantitatively the electron-phonon coupling $α_i$ associated with each hopping term $γ_i$. This analysis also reveals a simple scaling law between the hopping terms $γ_i$ and the electron-phonon coupling $α_i$ which goes beyond the specific DFT technique employed.

cond-mat.mtrl-sci↗