arXiv subjects

Sergio Bravo

Publications and source records attributed to Sergio Bravo.

9 recordsLinked to original sources

arXiv2026

Topological states and flat bands induced by bound states in the continuum in a ladder-shaped one-dimensional photonic crystal

One-dimensional crystals serve as a versatile platform for engineering nontrivial states, which can be easily explored in transport configurations. In this work, we analyze the properties of a periodic structure composed of an H-shaped unit cell, which forms a periodic ladder-shaped system. Using tight-binding models, group-theoretical considerations, and standard band topology, we uncover the influence of bound states in the continuum (BICs) and quasi-BICs formed in the original finite geometry on the creation of nontrivial band states. By designing various textures for the onsite energies, we discovered a topological band inversion between quasi-BIC-induced bands, leading to the emergence of topologically protected edge states that are characterized by a quantized Zak phase. Additionally, we found an on-site configuration that exhibits robust flat bands, induced by a symmetry-protected BIC and linked to special one-sided localized edge states. We present a detailed analysis of the mechanisms driving both effects and discuss the crucial role of symmetry in characterizing the topological phases of these systems.

quant-ph↗

arXiv2024

Two-dimensional orbital-obstructed insulators with higher-order band topology

Obstructed atomic phases, with their realizations in systems of diverse dimensionality, have recently arisen as one of the topological states with greatest potential to show higher-order phenomena. In this work we report a special type of obstruction, known as orbital-mediated atomic obstruction, in monolayers of materials with spatial symmetry described by the space group $P$-$3m1$. By means of a minimal tight-binding model and first-principles calculations, we show that this obstructed phase is related to the mismatch of the charge centers coming from the atomic limit with respect to the centers that are obtained from a reciprocal space description. Although we find atomic limits that correspond with occupied atomic sites, orbital-mediated atomic obstruction requires the presence of orbitals that have no support in real space. In order to demonstrate the nontrivial character of the obstruction, we confirm the presence of a filling anomaly for finite geometries that is directly associated with the bulk configuration, and discuss the role of the boundary states and their underlying mechanism. Several material examples are presented to illustrate the ubiquity of these nontrivial responses and, in turn, to discuss the differences related to the particular ground state configuration. In addition, we perform a survey of materials and elaborate a list of candidate systems which will host this obstructed phase in monolayer form.

cond-mat.mes-hall↗

arXiv2024

Symmetry-enforced metal-insulator transition and topological adiabatic charge pump in sliding bilayers of threefold symmetric materials

Sliding bilayers are systems that exploit the possibility of relatively translating two monolayers along a specific direction in real space, such that different stackings could be implemented in the process. This simple approach allows for manipulating the electronic properties of layered materials similarly as in twisted multilayers. In this work, the sliding of bilayers, composed of one type of monolayer with spatial symmetry described by space group P$\bar{3}1m$ is studied. Using a minimal tight-binding model along with symmetry analysis, we propose two effects that arise in a specific sliding direction. First, the sliding-induced control of the band gap magnitude, which produces a metal-insulator transition, is demonstrated. In addition, the potential to achieve a topological adiabatic charge pump for cyclic sliding is discussed. For each effect, we also present material implementations using first-principles calculations. Bilayer GaS is selected for the metal-insulator transition and bilayer transition metal dichalcogenide ZrS$_2$ is found to display the topological pump effect. Both realizations show good agreement with the predictions of the model.

cond-mat.mes-hall↗

arXiv2023

Fractional corner charges in threefold-symmetric two-dimensional materials with fragile topology

We perform a systematic study of the signatures of fragile topology in over 50 nonmagnetic two-dimensional materials with formula AB$_2$, belonging to space group $P$-$3m1$. Using group theory analysis in the framework of topological quantum chemistry, we find fragile bands near the Fermi level for all the materials studied. Since stable topological bands are also present in these systems, the interplay of both phases is discussed, showing that corner charges appear in over 80% of the materials and are linked to fragile topology. Using first-principles calculations, we predict fractionally-charged corner charges protected by $C_3$ symmetry. Our work aims to broaden the scope of materials with experimentally accessible fragile bands.

cond-mat.mes-hall↗

arXiv2023

The role of Coulomb interaction on the electronic properties of monolayer NiX$_2$ (X = S, Se): A DFT+U+V study

The electronic structure of Nickel dichalcogenides, NiS$_2$ and NiSe$_2$, in monolayer form, is studied employing first-principles methods. We assess the importance of band ordering, covalency and Coulomb interactions in the ground state of these systems. Hybrid functional results are compared with standard functionals and also with Hubbard-corrected functionals to systematically address the role of electronic interactions and localization. We found that mean-field correlation realized by intersite Hubbard interactions are directly linked to the magnitude of the energy band gap, giving compelling evidence for the presence of a charge transfer insulating phase in these materials.

cond-mat.mes-hall↗

arXiv2023

Topological bands in the PdSe$_2$ pentagonal monolayer

The electronic structure of monolayer pentagonal palladium diselenide (PdSe2) is analyzed from the topological band theory perspective. Employing first-principles calculations, effective models and symmetry indicators, we find that the low-lying conduction bands are topologically nontrivial, protected by time reversal and crystalline symmetries. Numerical evidence supporting the nontrivial character of the bands is presented. Furthermore, we obtain a relevant physical response from the topological viewpoint, such as the spin Hall conductivity.

cond-mat.mes-hall↗

arXiv2020

Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Two-dimensional pentagonal structures based on the Cairo tiling are the basis of a family of layered materials with appealing physical properties. In this work we present a theoretical study of the symmetry-based electronic and optical properties of these pentagonal materials. We provide a complete classification of the space groups that support pentagonal structures for binary and ternary systems. By means of first-principles calculations, their electronic band structures and the local spin textures in momentum space are analyzed. Our results show that pentagonal structures can be realized in chiral and achiral lattices with Weyl nodes pinned at high-symmetry points and nodal lines along the Brillouin zone boundary; these degeneracies are protected by the combined action of crystalline and time-reversal symmetries. Additionally, we discuss the linear and nonlinear optical features of some penta-materials, such as the shift current, which shows an enhancement due to the presence of nodal lines and points, and their possible applications.

cond-mat.mtrl-sci↗

arXiv2019

Symmetry-protected metallic and topological phases in penta-materials

We analyze the symmetry and topological features of a family of materials closely related to penta-graphene, derived from it by adsorption or substitution of different atoms. Our description is based on a novel approach, called topological quantum chemistry, that allows to characterize the topology of the electronic bands, based on the mapping between real and reciprocal space. In particular, by adsorption of alkaline (Li or Na) atoms we obtain a nodal line metal at room temperature, with a continuum of Dirac points around the perimeter of the Brillouin zone. This behavior is also observed in some substitutional derivatives of penta-graphene, such as penta-PC$_2$. Breaking of time-reversal symmetry can be achieved by the use of magnetic atoms; we study penta-MnC$_2$, which also presents spin-orbit coupling and reveals a topological insulator phase. We find that for this family of materials, symmetry is the source of protection for metallic and nontrivial topological phases that can be associated to the presence of fractional band filling, spin-orbit coupling and time-reversal symmetry breaking.

cond-mat.mtrl-sci↗

arXiv2017

Tight-binding model for opto-electronic properties of penta-graphene nanostructures

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory calculations for single-layer penta-graphene, showing a very good global agreement. We apply this parameterization to penta-graphene nanoribbons, achieving an adequate description of quantum-size effects. Additionally, a symmetry-based analysis of the energy band structure and the optical transitions involved in the absorption spectra is introduced, allowing for the interpretation of the optoelectronic features of these systems.

cond-mat.mtrl-sci↗