arXiv subjects

Domenico Di Sante

Publications and source records attributed to Domenico Di Sante.

At least 73 records · Page 4Linked to original sources

arXiv2018

Custodial glide symmetry of quantum spin Hall edge modes in WTe$_2$ monolayer

A monolayer of WTe$_2$ has been shown to display quantum spin Hall (QSH) edge modes persisting up to 100~K in transport experiments. Based on density-functional theory calculations and symmetry-based model building including the role of correlations and substrate support, we develop an effective electronic model for WTe$_2$ which fundamentally differs from other prototypical QSH settings: we find that the extraordinary robustness of quantum spin Hall edge modes in WTe$_2$ roots in a glide symmetry due to which the topological gap opens away from high-symmetry points in momentum space. While the indirect bulk gap is much smaller, the glide symmetry implies a large direct gap of up to 1~eV in the Brillouin zone region of the dispersing edge modes, and hence enables sharply boundary-localized QSH edge states depending on the specific boundary orientation.

cond-mat.mes-hall↗

arXiv2018

The origin of Mooij correlations in disordered metals

Sufficiently disordered metals display systematic deviations from the behavior predicted by semi-classical Boltzmann transport theory. Here the scattering events from impurities or thermal excitations can no longer be considered as additive independent processes, as asserted by Matthiessen's rule following from this picture. In the intermediate region between the regime of good conduction and that of insulation, one typically finds a change of sign of the temperature coefficient of resistivity (TCR), even at elevated temperature spanning ambient conditions, a phenomenology that was first identified by Mooij in 1973. Traditional weak coupling approaches to identify relevant corrections to the Boltzmann picture focused on long distance interference effects such as "weak localization", which are especially important in low dimensions (1D, 2D) and close to the zero temperature limit. Here we formulate a strong-coupling approach to tackle the interplay of strong disorder and lattice deformations (phonons) in bulk three-dimensional metals at high temperatures. We identify a polaronic mechanism of strong disorder renormalization, which describes how a lattice locally responds to the relevant impurity potential. This mechanism, which quantitatively captures the Mooij regime, is physically distinct and unrelated to Anderson localization, but realizes early seminal ideas of Anderson himself, concerning the interplay of disorder and lattice deformations.

cond-mat.str-el↗

arXiv2018

Substrate-supported triplet superconductivity in Dirac semimetals

Stimulated by the success of graphene and its emerging Dirac physics, the quest for versatile and tunable electronic properties in atomically thin systems has led to the discovery of various chemical classes of 2D compounds. In particular, honeycomb lattices of group-IV elements, such as silicene and germanene, have been found experimentally. Whether it is a necessity of synthesis or a desired feature for application purposes, most 2D materials demand a supporting substrate. In this work, we highlight the constructive impact of substrates to enable the realization of exotic electronic quantum states of matter, where the buckling emerges as the decisive material parameter adjustable by the substrate. At the example of germanene deposited on MoS$_2$, we find that the coupling between the monolayer and the substrate, together with the buckled hexagonal geometry, conspire to provide a highly suited scenario for unconventional triplet superconductivity upon adatom-assisted doping.

cond-mat.supr-con↗

arXiv2018

The role of spin-orbit coupling in the electronic structure of IrO$_2$

The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission spectroscopy and first principles calculations (with and without spin-orbit coupling), the electronic structure of the rutile binary iridate, IrO$_2$ is investigated. The detailed study of electronic bands measured on a high-quality single crystalline sample, and use of a wide range of photon energy provide a huge improvement over the previous studies. The excellent agreement between theory and experimental results shows that the single-particle DFT description of IrO$_2$ band structure is adequate, without the need of invoking any treatment of correlation effects. Although many observed features point to a 3D nature of the electronic structure, clear surface effects are revealed. The discussion of the orbital character of the relevant bands crossing the Fermi level sheds light on spin orbit coupling-driven phenomena in this material, unveiling a spin-orbit induced avoided crossing, a property likely to play key role in its large spin Hall effect.

cond-mat.mtrl-sci↗

arXiv2017

Origin of the pressure-dependent T$_c$ valley in superconducting simple cubic phosphorus

Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (\emph{e-ph}) coupling for simple cubic phosphorus by performing first-principle calculations within the full potential linearized augmented plane wave method. As a function of increasing pressure, our calculations show a valley feature in T$_c$, followed by an eventual decrease for higher pressures. We demonstrate that this T$_c$ valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the \emph{e-ph} coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the $γ$ Fermi surface with $s$ orbital character results in a decreased T$_c$ with increasing pressure. After the second Lifshitz transition, the appearance of $δ$ Fermi surfaces with $3d$ orbital character generate strong \emph{e-ph} inter-band couplings in $αδ$ and $βδ$ channels, and hence lead to an increase of T$_c$. For higher pressures, the phonon hardening finally dominates, and T$_c$ decreases again. Our study reveals that the intriguing T$_c$} valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of T$_c$ detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that besides \emph{e-ph} coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorous. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards $d$ character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.

cond-mat.supr-con↗

arXiv2017

Strongly correlated double Dirac fermions

Double Dirac fermions have recently been identified as possible quasiparticles hosted by three-dimensional crystals with particular non-symmorphic point group symmetries. Applying a combined approach of ab-initio methods and dynamical mean field theory, we investigate how interactions and double Dirac band topology conspire to form the electronic quantum state of Bi$_2$CuO$_4$. We derive a downfolded eight-band model of the pristine material at low energies around the Fermi level. By tuning the model parameters from the free band structure to the realistic strongly correlated regime, we find a persistence of the double Dirac dispersion until its constituting time reveral symmetry is broken due to the onset of magnetic ordering at the Mott transition. We analyze pressure as a promising route to realize a double-Dirac metal in Bi$_2$CuO$_4$.

cond-mat.str-el↗

arXiv2017

Three-Dimensional Electronic Structure of type-II Weyl Semimetal WTe$_2$

By combining bulk sensitive soft-X-ray angular-resolved photoemission spectroscopy and accurate first-principles calculations we explored the bulk electronic properties of WTe$_2$, a candidate type-II Weyl semimetal featuring a large non-saturating magnetoresistance. Despite the layered geometry suggesting a two-dimensional electronic structure, we find a three-dimensional electronic dispersion. We report an evident band dispersion in the reciprocal direction perpendicular to the layers, implying that electrons can also travel coherently when crossing from one layer to the other. The measured Fermi surface is characterized by two well-separated electron and hole pockets at either side of the $Γ$ point, differently from previous more surface sensitive ARPES experiments that additionally found a significant quasiparticle weight at the zone center. Moreover, we observe a significant sensitivity of the bulk electronic structure of WTe$_2$ around the Fermi level to electronic correlations and renormalizations due to self-energy effects, previously neglected in first-principles descriptions.

cond-mat.mtrl-sci↗

arXiv2017

Disorder-driven metal-insulator transitions in deformable lattices

We show that in presence of a deformable lattice potential, the nature of the disorder-driven metal-insulator transition (MIT) is fundamentally changed with respect to the non-interacting (Anderson) scenario. For strong disorder, even a modest electron-phonon interaction is found to dramatically renormalize the random potential, opening a mobility gap at the Fermi energy. This process, which reflects disorder-enhanced polaron formation, is here given a microscopic basis by treating the lattice deformations and Anderson localization effects on the same footing. We identify an intermediate "bad insulator" transport regime which displays resistivity values exceeding the Mott-Ioffe-Regel limit and with a negative temperature coefficient, as often observed in strongly disordered metals. Our calculations reveal that this behavior originates from significant temperature-induced rearrangements of electronic states due to enhanced interaction effects close to the disorder-driven MIT.

cond-mat.dis-nn↗

arXiv2016

Robust spin-polarized midgap states at step edges of topological crystalline insulators

Topological crystalline insulators are materials in which the crystalline symmetry leads to topologically protected surface states with a chiral spin texture, rendering them potential candidates for spintronics applications. Using scanning tunneling spectroscopy, we uncover the existence of one-dimensional (1D) midgap states at odd-atomic surface step edges of the three- dimensional topological crystalline insulator (Pb,Sn)Se. A minimal toy model and realistic tight- binding calculations identify them as spin-polarized flat bands connecting two Dirac points. This non-trivial origin provides the 1D midgap states with inherent stability and protects them from backscattering. We experimentally show that this stability results in a striking robustness to defects, strong magnetic fields, and elevated temperature.

cond-mat.mes-hall↗

arXiv2016

Possibility of Combining Ferroelectricity and Rashba-like spin splitting in Monolayers of 1T-type Transition-Metal Dichalcogenides MX2

First-principles calculations were carried out to explore the possible coupling between spin-polarized electronic states and ferroelectric polarization in monolayers of transition-metal dichalcogenides MX 2 (M = Mo, W; X = S, Se, Te) with distorted octahedrally coordinated 1T structures.For d^2 metal ions, two competing metal clustering effects can take place, where metal ions are arranged in trimers or zigzag chains. Among these, the former structural distortion comes along with an improper ferroelectric phase which persists in the monolayer limit. Switchable Rashba-like spin-polarization features are predicted in the trimerized polytype, which can be permanently tuned by acting on its ferroelectric properties. The polar trimerized structure is found to be stable for 1T-MoS 2 only, while the nonpolar polytype with zigzag metal clustering is predicted to stabilize for other transition-metal dichalcogenides with d 2 metal ions.

cond-mat.str-el↗

arXiv2016

Intertwined Rashba, Dirac and Weyl Fermions in Hexagonal Hyperferroelectrics

By means of density functional theory based calculations, we study the role of spin-orbit coupling in the new family of ABC hyperferroelectrics [Phys. Rev. Lett. 112, 127601 (2014)]. We unveil an extremely rich physics strongly linked to ferroelectric properties, ranging from the electric control of bulk Rashba effect to the existence of a three dimensional topological insulator phase, with concomitant topological surface states even in the ultrathin film limit. Moreover, we predict that the topological transition, as induced by alloying, is followed by a Weyl semi-metal phase of finite concentration extension, which is robust against disorder, putting forward hyperferroelectrics as promising candidates for spin-orbitronic applications.

cond-mat.mtrl-sci↗

arXiv2015

Analogy between Jahn-Teller distortion and Rashba spin splitting, and Jahn-Teller counterpart of spin texture

In developing physical theories analogical reasoning has been found to be very powerful, as attested by a number of important historical examples. An analogy between two apparently different phenomena, once established, allows one to transfer information and bring new concepts from one phenomenon to the other. Here we discuss an important analogy between two widely different physical problems, namely, the Jahn-Teller distortion in molecular physics and the Rashba spin splitting in condensed matter physics. By exploring their conceptual and mathematical features and by searching for the counterparts between them, we examine the orbital texture in Jahn-Teller systems, as the counterpart of the spin texture of the Rashba physics, and put forward a possible way of experimentally detecting the orbital texture. Finally, we discuss the analogy by comparing the coexistence of linear Rashba+Dresselhaus effects and Jahn-Teller problems for specific symmetries, which allow for non-trivial spin and orbital textures, respectively.

cond-mat.mtrl-sci↗

arXiv2015

Gate-tunable quantum oscillations in ambipolar Cd3As2 thin films

Electrostatic doping in materials can lead to various exciting electronic properties, such as metal-insulator transition and superconductivity, by altering the Fermi level position or introducing exotic phases. Cd3As2, a three-dimensional (3D) analog of graphene with extraordinary carrier mobility, was predicted to be a 3D Dirac semimetal, a feature confirmed by recent experiments. However, most research so far has been focused on metallic bulk materials that are known to possess ultra-high mobility and giant magnetoresistance but limited carrier transport tunability. Here, we report on the first observation of a gate-induced transition from band conduction to hopping conduction in single-crystalline Cd3As2 thin films via electrostatic doping by solid electrolyte gating. The extreme charge doping enables the unexpected observation of p-type conductivity in a 50 nm-thick Cd3As2 thin film grown by molecular beam epitaxy. More importantly, the gate-tunable Shubnikov-de Haas (SdH) oscillations and the temperature-dependent resistance reveal a unique band structure and bandgap opening when the dimensionality of Cd3As2 is reduced. This is also confirmed by our first-principles calculations. The present results offer new insights towards nanoelectronic and optoelectronic applications of Dirac semimetals in general, and provide new routes in the search for the intriguing quantum spin Hall effect in low-dimension Dirac semimetals, an effect that is theoretically predicted but not yet experimentally realized.

cond-mat.mtrl-sci↗

arXiv2014

Emergence of ferroelectricity and spin-valley properties in two-dimensional honeycomb binary compounds

By means of density functional theory calculations, we predict that several two dimensional AB binary monolayers, where A and B atoms belong to group IV or III-V, are ferroelectric. Dipoles arise from the buckled structure, where the A and B ions are located on the sites of a bipartite corrugated honeycomb lattice with trigonal symmetry. We discuss the emerging valley-dependent properties and the coupling of spin and valley physics, which arise from the loss of inversion symmetry, and explore the interplay between ferroelectricity and Rashba spin-spitting phenomena. We show that valley-related properties originate mainly from the binary nature of AB monolayers, while the Rashba spin-texture developing around valleys is fully controllable and switchable by reversing the ferroelectric polarization.

cond-mat.mtrl-sci↗

arXiv2014

Topological tuning in three-dimensional Dirac semimetals

We study with first-principles methods the interplay between bulk and surface Dirac fermions in three dimensional Dirac semimetals. By combining density functional theory with the coherent potential approximation, we reveal a topological phase transition in Na$_3$Bi$_{1-x}$Sb$_{x}$ and Cd$_3$[As$_{1-x}$P$_x$]$_2$ alloys, where the material goes from a Dirac semimetal to a trivial insulator upon changing Sb or P concentrations. Tuning the composition allows us to engineer the position of the bulk Dirac points in reciprocal space. Interestingly, the phase transition coincides with the reversal of the band ordering between the conduction and valence bands.

cond-mat.mes-hall↗

arXiv2014

Engineering relativistic effects in ferroelectric SnTe

Spin-orbit coupling is increasingly seen as a rich source of novel phenomena, as shown by the recent excitement around topological insulators and Rashba effects. We here show that the addition of ferroelectric degrees of freedom to a semiconductor featuring topologically-non-trivial properties, such as SnTe, merges the intriguing field of spin-orbit-driven physics with non-volatile functionalities appealing for spintronics. By using a variety of modelling techniques, we show that a strikingly rich sequence of phases can be induced in SnTe, when going from a room-temperature cubic phase to a low-temperature ferroelectric structure, ranging from a topological crystalline insulator to a time-reversal-invariant $Z_2$ topological insulator to a "ferroelectric Rashba semiconductor", exhibiting a huge electrically-controllable Rashba effect in the bulk band structure.

cond-mat.mtrl-sci↗

arXiv2014

Robustness against Disorder of Relativistic Spectral Properties in Chalcogenide Alloys

In order to carefully address the interplay between substitutional disorder and spin-orbit-coupling in IV-VI alloys, we propose a novel theoretical approach that integrates the reliability of plane-wave based density-functional theory beyond the local-density approximation with the Coherent Potential Approximation. By applying the proposed method to ternary chalcogenide alloys, we predict a substantial robustness of spectral features close to the Fermi energy against substitutional disorder. Supplementing our first-principles calculations with the analysis of the $k \cdot p$ model for rock-salt chalcogenides, we show that the disorder self-energy is vanishingly small close to the band gap, thus allowing for bulk Rashba-like spin splitting to be observed in ferroelectric alloys, such as PbS$_x$Te$_{1-x}$, and protecting the band-character inversion related to the topological transition in the recently discovered Topological Crystalline Insulator Pb$_{1-x}$Sn$_x$Te.

cond-mat.mtrl-sci↗

arXiv2014

Strong interplay between electron-phonon interaction and disorder in low doped systems

The effects of doping on the spectral properties of low doped systems are investigated by means of Coherent Potential Approximation to describe the distributed disorder induced by the impurities and Phonon-Phonon Non-Crossing Approximation to characterize a wide class of electron-phonon interactions which dominate the low-energy spectral features. When disorder and electron-phonon interaction work on comparable energy scales, a strong interplay between them arises, the effect of disorder can no more be described as a mere broadening of the spectral features and the phonon signatures are still visible despite the presence of strong disorder. As a consequence, the disorder-induced metal-insulator transition, is strongly affected by a weak or moderate electron-phonon coupling which is found to stabilize the insulating phase.

cond-mat.mtrl-sci↗