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Giuseppe Cuono

Publications and source records attributed to Giuseppe Cuono.

At least 37 records · Page 2Linked to original sources
arXiv2024

Pentagonal nanowires from topological crystalline insulators: a platform for intrinsic core-shell nanowires and higher-order topology

We report on the experimental realization of Pb1-xSnxTe pentagonal nanowires (NWs) with [110] orientation using molecular beam epitaxy techniques. Using first-principles calculations, we investigate the structural stability in NWs of SnTe and PbTe in three different structural phases: cubic, pentagonal with [001] orientation and pentagonal with [110] orientation. Within a semiclassical approach, we show that the interplay between ionic and covalent bonds favors the formation of pentagonal NWs. Additionally, we find that this pentagonal structure is more likely to occur in tellurides than in selenides. The disclination and twin boundary cause the electronic states originating from the NW core region to generate a conducting band connecting the valence and conduction bands, creating a symmetry-enforced metallic phase. The metallic core band has opposite slopes in the cases of Sn and Te twin boundary, while the bands from the shell are insulating. We finally study the electronic and topological properties of pentagonal NWs unveiling their potential as a new platform for higher-order topology and fractional charge. These pentagonal NWs represent a unique case of intrinsic core-shell one-dimensional nanostructures with distinct structural, electronic and topological properties between the core and the shell region.

cond-mat.mtrl-sci↗
arXiv2023

Interplay between altermagnetism and nonsymmorphic symmetries generating large anomalous Hall conductivity by semi-Dirac points induced anticrossings

We investigate the interplay between altermagnetic spin-splitting and nonsymmorphic symmetries using the space group no. 62 as a testbed. Studying different magnetic orders by means of first-principles calculations, we find that the altermagnetism (AM) is present in the C-type magnetic configuration while it is absent for the G-type and A-type configurations due to different magnetic space group types. The nonsymmorphic symmetries constrain the system to a four-fold degeneracy at the border of the Brillouin zone with semi-Dirac dispersion. In the case of large hybridization as for transition metal pnictides, the interplay between AM and nonsymmorphic symmetries generates an intricate network of several crossings and anticrossings that we describe in terms of semi-Dirac points and glide symmetries. When we add the spin-orbit coupling (SOC), we find a Neel-vector dependent spin-orbit splitting at the time-reversal invariant momenta points since the magnetic space groups depend on the Neel vector. The magnetic space group type-I produces antiferromagnetic hourglass electrons that disappear in the type-III. When the Neel vector is along x, we observe a glide-protected crossing that could generate a nodal-line in the altermagnetic phase. The SOC splits the remaining band crossings and band anticrossings producing a large anomalous Hall effect in all directions excluding the Neel-vector direction

cond-mat.mtrl-sci↗
arXiv2023

Spin-orbit insulating phase in SnTe cubic nanowires: consequences on the topological surface states

We investigate the electronic, structural and topological properties of the SnTe and PbTe cubic nanowires using ab-initio calculations. Using standard and linear-scale density functional theory, we go from the ultrathin limit up to the nanowires thicknesses observed experimentally. Finite-size effects in the ultra-thin limit produce an electric quadrupole and associated structural distortions, these distortions increase the band gap but they get reduced with the size of the nanowires and become less and less relevant. Ultrathin SnTe cubic nanowires are trivial band gap insulators, we demonstrate that by increasing the thickness there is an electronic transition to a spin-orbit insulating phase due to trivial surface states in the regime of thin nanowires. These trivial surface states with a spin-orbit gap of a few meV appear at the same k-point of the topological surface states. Going to the limit of thick nanowires, we should observe the transition to the topological crystalline insulating phase with the presence of two massive surface Dirac fermions hybridized with the persisting trivial surface states. Therefore, we have the co-presence of massive Dirac surface states and trivial surface states close to the Fermi level in the same region of the k-space. According to our estimation, the cubic SnTe nanowires are trivial insulators below the critical thickness tc1=10 nm, and they become spin-orbit insulators between tc1=10 nm and tc2=17 nm, while they transit to the topological phase above the critical thickness of tc2=17 nm. These critical thickness values are in the range of the typical experimental thicknesses, making the thickness a relevant parameter for the synthesis of topological cubic nanowires. Pb(1-x)Sn(x)Te nanowires would have both these critical thicknesses tc1 and tc2 at larger values depending on the doping concentration.

cond-mat.mes-hall↗
arXiv2023

Ab-initio overestimation of the topological region in Eu-based compounds

An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab-initio electronic structure computations. Motivated by recent optical experiments [D. Santos-Cottin et al., arXiv:2301.08014], we have revisited first-principle results obtained earlier for EuCd2As2 and extended the computational studies to the whole class of systems EuCd2X2 (X = P, As, Sb, Bi), to EuIn2X2 (X = P, As, Sb), and to nonmagnetic AEIn2As2 (AE= Ca, Sr, Ba) employing a hybrid functional method. We find that our approach provides the magnitude of the energy gap for EuCd2As2 in agreement with the experimental value. Actually, our results indicate that EuSn2As2, BaIn2As2, EuCd2Bi2 and EuCd2SbBi are robust topological insulators, while all other compounds are topologically trivial semiconductors. The trivial band gaps of EuCd2P2, EuCd2As2 and EuCd2Sb2 are in the range of 1.38-1.48 eV, 0.72-0.79 eV and 0.46-0.49 eV, respectively. The topologically trivial Eu-based systems are antiferromagnetic semiconductors with a strong red shift of the energy gap in a magnetic field caused by the exchange coupling of the band states to spins localized on the 4f-shell of Eu ions. Additionally, the EuIn2X2 (X = P, As) compounds show altermagnetic exchange-induced band spin-splitting, particularly noticeable in the case of states derived from 5d-Eu orbitals.

cond-mat.str-el↗
arXiv2023

Altermagnetic surface states: towards the observation and utilization of altermagnetism in thin films, interfaces and topological materials

The altermagnetism influences the electronic states allowing the presence of non-relativistic spinsplittings. Since altermagnetic spin-splitting is present along specific k-paths of the 3D Brillouin zone, we expect that the altermagnetic surface states will be present on specific surface orientations. We unveil the properties of the altermagnetic surface states considering three representative space groups: tetragonal, orthorhombic and hexagonal. We calculate the 2D projected Brillouin zone from the 3D Brillouin zone. We study the surfaces with their respective 2D Brillouin zones establishing where the spin-splittings with opposite sign merge annihilating the altermagnetic properties and on which surfaces the altermagnetism is preserved. Looking at the three principal surface orientations, we find that for several cases two surfaces are blind to the altermagnetism, while the altermagnetism survives for one surface orientation. Which surface preserves the altermagnetism depends also on the magnetic order. We show that an electric field orthogonal to the blind surface can activate the altermagnetism. Our results predict which surfaces to cleave in order to preserve altermagnetism in surfaces or interfaces and this paves the way to observe non-relativistic altermagnetic spin-splitting in thin films via spin-resolved ARPES and to interface the altermagnetism with other collective modes. We open future perspectives for the study of altermagnetic effects on the trivial and topological surface states.

cond-mat.mtrl-sci↗
arXiv2023

Orbital-selective altermagnetism and correlation-enhanced spin-splitting in transition metal oxides

We investigate the altermagnetic properties of strongly-correlated transition metal oxides considering the family of the quasi two-dimensional A2BO4 and three-dimensional ABO3. As a test study, we analyze the Mott insulators Ca2RuO4 and YVO3. In both cases, the orbital physics is extremely relevant in the t2g subsector with the presence of an orbital-selective Mott physics in the first case and of a robust orbital-order in the second case. Using first-principles calculations, we show the presence of an orbital-selective altermagnetism in the case of Ca2RuO4. In the case of YVO3, we study the altermagnetism as a function of the magnetic ordering and of the Coulomb repulsion U. We find that the altermagnetism is present in all magnetic orders with the symmetries of the Brillouin zone depending on the magnetic order. Finally, the Coulomb repulsion enhances the non-relativistic spin-splitting making the strongly-correlated systems an exciting playground for the study of the altermagnetism.

cond-mat.str-el↗
arXiv2023

Pattern Formation by Electric-field Quench in Mott Crystal

The control of Mott phase is intertwined with the spatial reorganization of the electronic states. Out-of-equilibrium driving forces typically lead to electronic patterns that are absent at equilibrium, whose nature is however often elusive. Here, we unveil a nanoscale pattern formation in the Ca$_2$RuO$_4$ Mott insulator. We demonstrate how an applied electric field spatially reconstructs the insulating phase that, uniquely after switching off the electric field, exhibits nanoscale stripe domains. The stripe pattern has regions with inequivalent octahedral distortions that we directly observe through high-resolution scanning transmission electron microscopy. The nanotexture depends on the orientation of the electric field, it is non-volatile and rewritable. We theoretically simulate the charge and orbital reconstruction induced by a quench dynamics of the applied electric field providing clear-cut mechanisms for the stripe phase formation. Our results open the path for the design of non-volatile electronics based on voltage-controlled nanometric phases.

cond-mat.str-el↗
arXiv2023

Current driven insulator-to-metal transition without Mott breakdown in Ca$_2$RuO$_4$

The electrical control of a material's conductivity is at the heart of modern electronics. Conventionally, this control is achieved by tuning the density of mobile charge carriers. A completely different approach is possible in Mott insulators such as Ca$_2$RuO$_4$, where an insulator-to-metal transition (IMT) can be induced by a weak electric field or current. This phenomenon has numerous potential applications in, e.g., neuromorphic computing. While the driving force of the IMT is poorly understood, it has been thought to be a breakdown of the Mott state. Using in operando angle-resolved photoemission spectroscopy, we show that this is not the case: The current-driven conductive phase arises with only a minor reorganisation of the Mott state. This can be explained by the co-existence of structurally different domains that emerge during the IMT. Electronic structure calculations show that the boundaries between domains of slightly different structure lead to a drastic reduction of the overall gap. This permits an increased conductivity, despite the persistent presence of the Mott state. This mechanism represents a paradigm shift in the understanding of IMTs, because it does not rely on the simultaneous presence of a metallic and an insulating phase, but rather on the combined effect of structurally inhomogeneous Mott phases.

cond-mat.str-el↗
arXiv2023

Sign change of the anomalous Hall effect and the anomalous Nernst effect in Weyl semimetal CeAlSi

We report the anomalous Hall effect (AHE) and the anomalous Nernst effect (ANE) data for the non-collinear Weyl semimetal CeAlSi. The anomalous Hall conductivity (σ_ij^A) was measured for two different orientations of the magnetic field (B), namely σ_yz^A for B II a and σ_xy^A for B II c, where a and c denote the crystallographic axes. We find that σ_xy^A and σ_yz^A are of opposite sign and both are large below the Curie temperature (T_C). In the paramagnetic phase, σ_xy^A raises even more and goes through a maximum at T ~ 170 K, whereas the absolute value of σ_yz^A decreases with increasing temperature. The origin of the sign difference between σ_xy^A and σ_yz^A was attributed to the reconstruction of the band structure under the variation of the spin orientation. Further, in a system where humps in the AHE are present and scalar spin chirality is zero, we show that the k-space topology plays an important role to determine the transport properties at both low and high temperatures. We also observed the anomalous contribution in the Nernst conductivity (α_xy^A) measured for B II c. α_xy^A/T turns out to be sizeable in the magnetic phase and above T_C slowly decreases with temperature. We were able to recreate the temperature dependences of σ_xy^A and α_xy^A/T in the paramagnetic phase using a single band toy-model assuming a non-zero Berry curvature in the vicinity of the Weyl node. A decisive factor appears to be a small energy distance between the Fermi level and a Weyl point.

cond-mat.str-el↗
arXiv2023

Engineering axion insulator phase in superlattices with inversion symmetry breaking

We study theoretically the interplay between magnetism and topology in three-dimensional HgTe/MnTe superlattices stacked along the (001) axis. Our results show the evolution of the magnetic topological phases with respect to the magnetic configurations. An axion insulator phase is observed for the antiferromagnetic order with the out-of-plane Néel vector direction below a critical thickness of MnTe, which is the ground state amongst all magnetic configurations. Defining $T$ as the time-reversal symmetry, this axion insulator phase is protected by a magnetic two-fold rotational symmetry $C_2{\cdot}T$. The axion insulator phase evolves into a trivial insulator as we increase the thickness of the magnetic layers. By switching the Néel vector direction into the $ab$ plane, the system realizes different antiferromagnetic topological insulators depending on the thickness of MnTe. These phases feature gapless surface Dirac cones shifted away from high-symmetry points on surfaces perpendicular to the Néel vector direction of the magnetic layers. In the presence of ferromagnetism, the system realizes a magnetic Weyl semimetal and a ferromagnetic semimetal for out-of-plane and in-plane magnetization directions, respectively. We observe large anomalous Hall conductivity in the presence of ferromagnetism in the three-dimensional superlattice.

cond-mat.mtrl-sci↗
arXiv2023

Correlation-driven topological transition in Janus VSiGeP2As2

The appearance of intrinsic ferromagnetism in 2D materials opens the possibility of investigating the interplay between magnetism and topology. The magnetic anisotropy energy (MAE) describing the easy axis for magnetization in a particular direction is an important yardstick for nanoscale applications. Here, the first-principles approach is used to investigate the electronic band structures, the strain dependence of MAE in pristine VSi2Z4 (Z=P, As) and its Janus phase VSiGeP2As2 and the evolution of the topology as a function of the Coulomb interaction. In the Janus phase the compound presents a breaking of the mirror symmetry, which is equivalent to having an electric field, and the system can be piezoelectric. It is revealed that all three monolayers exhibit ferromagnetic ground state ordering, which is robust even under biaxial strains. A large value of coupling J is obtained, and this, together with the magnetocrystalline anisotropy, will produce a large critical temperature. We found an out-of-plane (in-plane) magnetization for VSi2P4 (VSi2As4), while in-plane magnetization for VSiGeP2As2. Furthermore, we observed a correlation-driven topological transition in the Janus VSiGeP2As2. Our analysis of these emerging pristine and Janus-phased magnetic semiconductors opens prospects for studying the interplay between magnetism and topology in two-dimensional materials.

cond-mat.mtrl-sci↗
arXiv2023

Topological transition in Pb1-xSnxSe using Meta-GGA

We calculate the mirror Chern number (MCN) and the band gap for the alloy Pb1-xSnxSe as a function of the concentration x by using virtual crystalline approximation. We use the electronic structure from the relativistic density functional theory calculations in the Generalized-Gradient- Approximation (GGA) and meta-GGA approximation. Using the modified Becke-Johnson meta- GGA functional, our results are comparable with the available experimental data for the MCN as well as for the band gap. We advise to use modified Becke-Johnson approximation with the parameter c=1.10 to describe the transition from trivial to topological phase for this class of compounds.

cond-mat.mtrl-sci↗
arXiv2023

Topological phase diagram of Pb1-xSnxSe1-yTey

We reproduce the mirror Chern number phase diagram for the quaternary compound Pb1-xSnxSe1-yTey combining accurate density functional theory and tight-biding model. The tight binding models are extracted from ab-initio results, adding constraints to reproduce the experimental results. By using the virtual crystalline approximation, we calculated the mirror Chern number as a function of the concentrations x and y. We report different hamiltonians depending on whether we want to focus on the experimental band gap or on the experimental topological transition. We calculate the transition line between the trivial insulating phase and topological insulating phase that results in good agreement with the experimental results. Finally, we add in the phase diagram the Weyl phase predicted in the literature providing a complete topological phase diagram for the Pb1-xSnxSe1-yTey quaternary compound.

cond-mat.mtrl-sci↗
arXiv2023

Mott-Insulator Ca2RuO4 under a static external electric field

We have investigated the structural, electronic and magnetic properties of the Mott-insulator Ca2RuO4 under the application of a static external electric field in two regimes: bulk systems at small fields and thin films at large electric fields. Ca2RuO4 presents an S- and L-Pbca phase with short and long c lattice constants and with large and small band gaps, respectively. Using density functional perturbation theory, we have calculated the Born effective charges as response functions. Once we break the inversion symmetry by off-centering the Ru atoms, we calculate the piezoelectric properties of the system that suggest an elongation of the system under an electric field. Finally, we investigated a four unit cells slab at larger electric fields and we found insulator-metal transitions induced by the electric field. By looking at the local density of states, we have found that the gap gets closed on surface layers while the rest of the sample is insulating. Correlated to the electric-filed-driven gap closure, there is an increase in the lattice constant c. Regarding the magnetic properties, we have identified two phase transitions in the magnetic moments with one surface that gets completely demagnetized at the largest field investigated. In all cases, the static electric field increases the lattice constant c and reduces the band gap of Ca2RuO4 playing a role in the competition between the L-phase and the S-phase.

cond-mat.str-el↗
arXiv2022

Unprotected edge modes in quantum spin Hall insulator candidate materials

The experiments in quantum spin Hall insulator candidate materials, such as HgTe/CdTe and InAs/GaSb heterostructures, indicate that in addition to the topologically protected helical edge modes these multilayer heterostructures may also support additional edge states, which can contribute to the scattering and the transport. We use first-principles calculations to derive an effective tight-binding model for HgTe/CdTe, HgS/CdTe and InAs/GaSb heterostructures, and we show that all these materials support additional edge states which are sensitive to the edge termination. We trace the microscopic origin of these states back to a minimal model supporting flat bands with a nontrivial quantum geometry that gives rise to polarization charges at the edges. We show that the polarization charges transform into the additional edge states when the flat bands are coupled to each other and to the other states to form the Hamiltonian describing the full heterostructure. Interestingly, in the HgTe/CdTe quantum wells the additional edge states are far away from the Fermi level so that they do not contribute to the transport but in the HgS/CdTe and InAs/GaSb heterostructures they appear within the bulk energy gap giving rise to the possibility of multimode edge transport. Finally, we demonstrate that because these additional edge modes are non-topological it is possible to remove them from the bulk energy gap by modifying the edge potential for example with the help of a side gate or chemical doping.

cond-mat.mes-hall↗
arXiv2022

Emergence of Rashba splitting and spin-valley properties in Janus MoGeSiP2As2 and WGeSiP2As2 monolayers

First-principles calculations are performed to study the structural stability and spintronics properties of Janus MoGeSiP2As2 and WGeSiP2As2 monolayers. The high cohesive energies and the stable phonon modes confirm that both these structures are experimentally accessible. In contrast to pristine MoSi2P4, the Janus monolayers demonstrate reduced direct bandgaps and large spin-split states at K/-K. In addition, their spin textures exposed that breaking the mirror symmetry brings Rashba-type spin splitting in the systems which can be increased by using higher atomic spin-orbit coupling. The large valley spin splitting together with the Rashba splitting in these Janus monolayer structures can make a remarkable contribution to semiconductor valleytronics and spintronics.

cond-mat.mtrl-sci↗
arXiv2022

Topological states in superlattices of HgTe-class materials for engineering three-dimensional flat bands

In search of materials with three-dimensional flat band dispersions, using {\em ab-initio} computations, we investigate how topological phases evolve as a function of hydrostatic pressure and uniaxial strain in two types of superlattices: HgTe/CdTe and HgTe/HgSe. In short-period HgTe/CdTe superlattices, our analysis unveils the presence of isoenergetic nodal lines, which could host strain-induced three-dimensional flat bands at the Fermi level without requiring doping, when fabricated, for instance, as core-shell nanowires. In contrast, HgTe/HgSe short-period superlattices are found to harbor a rich phase diagram with a plethora of topological phases. Notably, the unstrained superlattice realizes an ideal Weyl semimetal with Weyl points situated at the Fermi level. A small-gap topological insulator with multiple band inversions can be obtained by tuning the volume: under compressive uniaxial strain, the material transitions sequentially into a Dirac semimetal to a nodal-line semimetal, and finally into a topological insulator with a single band inversion.

cond-mat.mtrl-sci↗
arXiv2022

Electronic and optical properties of InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattices and their application to far-infrared detectors

We calculate the electronic and optical properties of InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattices within relativistic density functional theory. To have a good description of the electronic and optical properties, the modified Becke-Johnson exchange-correlation functional is pondered to correctly approximate the band gap. First, we analyze electronic and optical characteristics of bulk InAs and InSb, and then we investigate the InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattice. The optical gaps deduced from the imaginary part of the dielectric function are associated with the characteristic interband transitions. We investigate the electronic and optical properties of the InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattice with three lattice constants of the bulk InAs, GaSb and AlSb, respectively. It is observed that the electronic and optical properties strongly depend on the lattice constant. Our results support the presence of two heavy-hole bands with increasing in-plane effective mass as we go far from the Fermi level. We notice a considerable decrease in the energy gaps and the effective masses of the heavy-holes in the k$_x$-k$_y$ plane compared to the bulk phases of the parent compounds. We demonstrate that the electrons are s-orbitals delocalized in the entire superlattice, while the holes have mainly 5p-Sb character localized in the In(As,Sb) side of the superlattice. In the superlattice, the low-frequency absorption spectra greatly increase when the electric field is polarized orthogonal to the growth axis allowing the applicability of III-V compounds for the long-wavelength infrared detectors.

cond-mat.mtrl-sci↗