arXiv subjects

Francisco Muñoz

Publications and source records attributed to Francisco Muñoz.

9 recordsLinked to original sources

arXiv2026

Excitonic Charge Density Waves in Moire Ladders

An incommensurate charge density wave (CDW) is a periodic modulation of charge that breaks translational symmetry incongruently with the underlying lattice. Its low-energy excitations, the phason, are collective, gapless phase fluctuations. We study a half-filled, four-band ladder model where a shift $δ= p/q$ between the legs leads to a supercell of $q$ composite cells. The moiré potential narrows minibands near the Fermi level, resulting in additional peaks in the density of states, whose separation is controlled by $δ$. The inclusion of short-range Coulomb interactions leads to an excitonic incommensurate CDW state. We identify the oscillations in its amplitude with a gapped Higgs collective mode and a lowest-energy Goldstone mode, realized by long-lived neutral phasons whose propagation velocity is governed by the shift $δ$ and the inter-leg tunneling amplitude. Our results show that even the slightest interlayer mismatches can strongly modify both charge-ordering patterns and low-energy bosonic excitations in layered materials, and suggest that the enigmatic CDW phase in the quasi-one-dimensional compound $\rm HfTe_3 $ is excitonic in nature.

cond-mat.str-el↗

arXiv2026

Sliding phasons in Moiré Ladders

An incommensurate charge density wave is a periodic modulation of charge that breaks translational symmetry at a momentum that does not coincide with the primitive lattice vectors. Its Goldstone excitation, the phason, comprises collective gapless phase fluctuations. Aiming to unveil the mechanism behind the onset of incommensurate charge order in layered materials, we study a half-filled, four-band tight-binding model on a ladder with a relative shift $δ=p/q$ between the legs, induced by the dimerization of one of them. The shift results in a moiré supercell comprising $q$ composite cells and a modulated inter-leg tunneling. The moiré potential compresses the leg bands into flat minibands near the Fermi level, resulting in additional low-energy peaks in the density of states. Including Coulomb interactions, we find an incommensurate charge-density-wave phase in which the charge modulation is out of phase between the legs. The collective excitations of this state are long-lived neutral, acoustic phasons whose speed is controlled by the moiré parameter $δ$ and the inter-leg tunneling amplitude. This model sheds light on the role of interlayer incongruities in the formation of excitonic charge-ordered phases in van der Waals and heterostructured materials.

cond-mat.str-el↗

arXiv2025

Phonon-induced electronic degeneracy breaking: a SSAdNDP interpretation

This work explores how phonon perturbations can induce the breaking of electronic degeneracies near the Fermi level and how this response can be interpreted from a chemical perspective through the SSAdNDP method. We apply this approach to a family of structurally similar yet electronically distinct hexagonal materials-MgB2, graphene, and hBN-to analyze how a single phonon mode simultaneously modifies the electronic structure (band dispersion) and the nature of chemical bonding (natural occupations and nodal patterns) in real space. Our results show that band splitting becomes physically relevant only when it is accompanied by an electronic redistribution, reflected in changes of the occupation numbers or bonding topology. Thus, SSAdNDP provides a direct bridge between reciprocal- and real-space representations, translating phenomena such as electron-phonon coupling into chemically intuitive reorganizations of multicenter bonds, and offering a unified framework to interpret vibrationally driven electronic effects in solids.

cond-mat.mtrl-sci↗

arXiv2024

Generation of phonon quantum states and quantum correlations among single photon emitters in hexagonal boron nitride

Hexagonal boron nitride exhibits two types of defects with great potential for quantum information technologies: single-photon emitters (SPEs) and one-dimensional grain boundaries hosting topologically-protected phonons, termed as {\it{topologically-protected phonon lines}} (TPL). Here, by means of a simple effective model and density functional theory calculations, we show that it is possible to use these phonons for the transmission of information. Particularly, a single SPE can be used to induce single-, two- and qubit-phonon states in the one dimensional channel, and \textit{(ii)} two distant SPEs can be coupled by the TPL that acts as a waveguide, thus exhibiting strong quantum correlations. We highlight the possibilities offered by this material-built-in nano-architecture as a phononic device for quantum information technologies.

quant-ph↗

arXiv2023

Exploring Structural and Electronic Properties of Topological Insulator/Graphene Nano-heterostructures

There is great interest in the study of topological insulator-based heterostructures due to expected emerging phenomena. However, a challenge of topological insulator (TI) research is the contribution of the bulk conduction to the TI surface states. Both strain engineering and thickness control routes, which have been proposed to compensate for bulk doping, can be accessed through the use of nano-heterostructures consisting of topological insulator nanostructures grown on 2D materials. In this work, we report the synthesis of TI/graphene nano-heterostructures based on Bi2Te3 and Sb2Te3 nanoplatelets (NPs) grown on single-layer graphene. Various techniques were used to characterize this system in terms of morphology, thickness, composition, and crystal quality. We found that most of the obtained NPs are mainly < 20 [nm] thick with thickness-dependent crystal quality, observed by Raman measurements. Thinner NPs (1 or 2 QL) tend to replicate the topography of the underlying SLG, according to roughness analysis, and observed buckling features. Finally, we show preliminary studies of their band structure obtained by LT-STM (STS) and by DFT. We observe a highly negative doping which can be attributed to the presence of defects.

cond-mat.mes-hall↗

arXiv2023

Formation of $\text{H}_{2}$ on polycyclic aromatic hydrocarbons under conditions of the ISM: an ab initio molecular dynamics study

Understanding how the $\mathrm{H}_2$ molecule is formed under the chemical conditions of the interstellar media (ISM) is critical to the whole chemistry of it. Formation of $\mathrm{H}_2$ in the ISM requires a third body acting as a reservoir of energy. Polycyclic aromatic hydrocarbons (PAH's) are excellent candidates to play that role. In this work we simulated the collisions of hydrogen atoms with coronene to form $\mathrm{H}_2$ via the Eley-Rideal mechanism. To do so, we used Born-Oppenheimer (ab initio) Molecular Dynamics simulations. Our results show that that adsorption of H atoms and subsequent release of $\mathrm{H}_2$ readily happen on coronene for H atoms with kinetic energy as large as 1 eV. Special attention is paid to dissipation and partition of the energy released in the reactions. The capacity of coronene to dissipate collision and reaction energies depends varies with the reaction site. Inner sites dissipate energy easier and faster than edge sites, thus evidencing an interplay between the potential energy surface around the reaction center and its ability to cool the projectile. As for the the recombination of H atoms and the subsequent formation of $\mathrm{H}_{2}$, it is observed that $\sim 15\%$ of the energy is dissipated by the coronene molecule as vibrational energy and the remaining energy is carried by $\mathrm{H}_{2}$. The $\mathrm{H}_{2}$ molecules desorb from coronene with an excited vibrational state ($\upsilon \geq 3$), a large amount of translational kinetic energy ($\geq$ 0.4 eV) and with a small activation of the rotational degree of freedom.

astro-ph.GA↗

arXiv2021

High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2

A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using the McMillian-Allen-Dynes formula) without any tuning of external parameters such as doping, strain, or substrate-induced effects. The origin of such a high intrinsic Tc is ascribed to the presence of strong electron-phonon coupling and topological Dirac states (which are absent in MgB2) yielding a large density of states at the Fermi level. This material also features a nontrivial electronic band topology exhibiting Dirac points, practically gapless Dirac nodal lines, and topological nontrivial edge states. Consequently, it is a potential candidate for realization of topological superconductivity in 2D. This system is obtained after replacing the chemically active boron layers in MgB2 by chemically inactive boron-carbon layers. Hence, the surfaces of this material are inert. Our calculations confirm the stability of 2D Mg2B4C2. We also find that the key features of this material remain essentially unchanged when its thickness is increased by modestly increasing the number of inner MgB2 layers.

cond-mat.supr-con↗

arXiv2019

PyProcar: A Python library for electronic structure pre/post-processing

The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each $k$-point in the Brillouin zone and band in an electronic structure calculation. This can be performed on top of any electronic structure code, as long as the band and projection information is written in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar can be easily modified to read other formats as well. This package is particularly suitable for understanding atomic effects into the band structure, Fermi surface, spin texture, etc. PyProcar can be conveniently used in a command line mode, where each one of the parameters define a plot property. In the case of Fermi-surfaces, the package is able to plot the surface with colors depending on other properties such as the electron velocity or spin projection. The mesh used to calculate the property does not need to be the same as the one used to obtain the Fermi surface. A file with a specific property evaluated for each $k$-point in a $k-$mesh and for each band can be used to project other properties such as electron-phonon mean path, Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells.

cond-mat.mtrl-sci↗

arXiv2016

Prediction of a controllable Weyl semi-metallic phase in inversion-asymmetric BiSb

Recent experimental realization of long sought Weyl fermions in non-magnetic crystals has greatly motivated condensed matter physicists to search for materials supporting Weyl fermions. Weyl fermions appear to be very promising for future electronics, often referred as Weyltronics. Here, by means of first-principle calculations, we report a stoichiometric crystal structure of BiSb with broken space-inversion symmetry. This structure is insulating in bulk and has non-trivial band topology. We observe a pressure driven Weyl semi-metallic phase transition in this crystal structure. The obtained Weyl semi-metallic phase exists in the 4.0 - 6.0 GPa pressure range. We find that a total 6 pairs of Weyl points, 6 monopoles and 6 antimonopoles, exist in the Brillouin zone. The Weyl points with opposite chirality are located at different energy values yielding separate electron and hole Fermi-surfaces. Additionally, the spin-texture of the bulk BiSb compound appears to be electrically controllable when the interlink between pressure and an electric field is exploited. This produces novel manipulable topological transport properties in this system which are very promising for implementation of this kind of materials in next-generation Weyltronics and spintronic devices.

cond-mat.mtrl-sci↗