Searcharxiv⌕ Search

arXiv subjects

J. W. González

Publications and source records attributed to J. W. González.

At least 19 recordsLinked to original sources

Symmetry-selected extreme shear compliance in a stable carbon monolayer

Solids that are stiff to most loads and extremely compliant to one are normally built, not found. That internal atomic relaxation lowers elastic constants is textbook; what has remained untested is whether it can be driven far enough to separate the elastic scales of a crystal by an order of magnitude while leaving it mechanically stable. Density functional theory calculations of the complete in-plane elastic tensor of four non-hexagonal carbon monolayers sharing a square lattice metric show that it can: their longitudinal stiffnesses agree to within a factor of two while their shear constants span more than a factor of fifty. Twin T-graphene, previously reported as elastically isotropic from normal strains alone, is the extreme case, with $C_{66}=3.03$~N\,m$^{-1}$, nearly fifty times below graphene, at an axial stiffness typical of semiconducting monolayers, and a soft Kelvin eigenvalue a factor of $29$ below the others while the Born criteria hold. Symmetry confines the strain-induced relaxation to the $B_{2g}$ sector, a counter-torsion of the carbon sublayers about the short mid-plane bonds that removes $96\%$ of the clamped-ion shear stiffness with almost no bond stretching and leaves the semiconducting gap intact. Transverse acoustic phonons, finite-temperature dynamics, and large-deformation simulations show that the channel survives beyond the harmonic, zero-temperature limit. Because the selection rule is a point-group statement rather than a chemical one, it yields a screening criterion for other crystals and other strain components.

cond-mat.mtrl-sci↗

Engineering Altermagnetism via Layer Shifts and Spin Order in Bilayer MnPS$_3$

Altermagnetic materials combine compensated magnetic order with momentum-dependent spin splitting, offering a fundamentally new route for spintronic functionality beyond conventional ferromagnets and antiferromagnets. While most studies have focused on three-dimensional compounds, the emergence of altermagnetism in few-layer two-dimensional materials remains largely unexplored. Here, we demonstrate that bilayer MnPS$_3$, a prototypical 2D van der Waals magnet, can host stacking-induced altermagnetic phases. Using density-functional theory and spin-Laue symmetry analysis, we show that interlayer spin alignment and lateral displacement act as coupled symmetry control parameters that switch the system between Type II (collinear AFM) and Type III (altermagnetic) phases. Our systematic exploration reveals how specific stacking geometries enable momentum-dependent spin polarization without net magnetization, even in the absence of spin-orbit coupling. These results establish stacking engineering as a powerful, purely structural route for designing tunable altermagnetic states in 2D magnets, opening pathways toward symmetry-driven spintronic and magnetoelectronic devices.

cond-mat.mtrl-sci↗

Stacking-Controlled Magnetic Exchange and Magnetoelectric Coupling in Bilayer CrI$_2$

We use a first-principles calculations approach to reveal the electronic and magnetic properties of chromium diiodide (CrI$_2$) bilayers and establish a hierarchy of magnetic interactions across stable registries. The monolayer presents a x-stripe antiferromagnetic ground state, while in bilayers the BA$^\prime$ stacking is the global minimum with antiparallel interlayer magnetic alignment. Bilayer configurations strengthen the exchange in the plane by 6 % to 10 %, while the exchange between layers is registry-dependent. The symmetry of each stacking configuration allows for anisotropic interactions. Dzyaloshinskii-Moriya terms appear in structures without inversion symmetry, which in this case also generates in-plane polarizations of up to $\sim$ 10 $μ$C/cm$^2$, resulting in direct magnetoelectric coupling that is absent in centrosymmetric monolayers. Thus, stacking acts both as a selector of exchange anisotropy and as a driver of magnetoelectricity. Our results show that bilayer CrI$_2$ can be mechanically reconfigured through interlayer sliding, with energy differences between stacking orders (25-50 meV/f.u.) that are compatible with experimental actuation. Tunable magnetism and register-dependent polarization offer promising opportunities for novel spintronic devices, where structural transitions can affect both magnetic states and electric dipoles.

cond-mat.mtrl-sci↗

Strain-Induced Half-Metallicity and Giant Wiedemann-Franz Violation in Monolayer NiI$_2$

Reversible control of spin-dependent thermoelectricity via mechanical strain provides a platform for next-generation energy harvesting and thermal logic circuits. Using first-principles and Boltzmann transport calculations, we demonstrate that monolayer NiI$_2$ undergoes a strain-driven semiconductor-to-half-metal transition, enabled by the selective closure of its spin-down band gap while preserving a robust ferromagnetic ground state. Remarkably, this transition is accompanied by a giant, non-monotonic violation of the Wiedemann-Franz law, with the Lorenz number enhanced up to $7.17\,L_0$. This anomaly arises from a strain-sensitive hybridization between Ni-$d$ and I-$p$ orbitals, leading to spin-polarized transport channels and decoupling of heat and charge currents. These properties make NiI$_2$ a promising candidate for mechanically gated spin-caloritronic devices and thermal logic elements, where reversible control of heat and spin flow is essential. Our findings position NiI$_2$ as a model system for exploring non-Fermi-liquid transport and for realizing strain-tunable, energy-efficient functionalities in low-dimensional platforms.

cond-mat.mes-hall↗

Dual Topology as a Fingerprint of Relativistic Altermagnetism in AgF$_2$ Monolayer

Altermagnets have emerged as a fertile ground for quantum phenomena, but topological phases unifying different quasiparticles remain largely unexplored. Here, we demonstrate that monolayer AgF$_2$ hosts a dual topological state, driven by a single ferroelastic distortion. This polar transition breaks inversion symmetry and unleashes relativistic spin-orbit effects, simultaneously imparting non-trivial topology to electrons and magnons. The result is valence bands with opposite Chern numbers, $C^E=\pm3$, and a magnon spectrum with a full topological gap and chiral bands, $C^M=\pm1$. This work realizes topological altermagnonics in a tangible material platform, with a clear experimental fingerprint in the transverse thermal Hall effect. The coexistence of fermionic and bosonic topology in AgF$_2$ opens new directions for designing intrinsically hybrid quantum matter.

cond-mat.mes-hall↗

Phase engineering of MoS$_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance

This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries. Using density functional theory calculations, we show that 1T$^\prime$-MoS$_2$ exhibits stronger Li--S interactions, greater charge transfer, and enhanced catalytic activity compared to its 2H counterpart, effectively suppressing polysulfide dissolution and facilitating redox reactions. The reversible 2H$\leftrightarrow$1T$^\prime$ transition offers a tunable design space for balancing conductivity and structural stability. These findings position hybrid MoS$_2$ architectures as promising platforms for next-generation Li--S batteries with improved energy density, cycling stability, and rate capability.

cond-mat.mtrl-sci↗

Altermagnetism in Two Dimensional Ca$_2$RuO$_4$ Perovskite

We propose and characterize a novel two-dimensional material, 2D-CRO, derived from bulk calcium-based ruthenates (CROs) of the Ruddlesden-Popper family, Ca$_{n+1}$Ru$_n$O$_{3n+1}$ ($n = 1$ and $2$). Using density functional theory, we demonstrate that 2D-CRO maintains structural stability down to the monolayer limit, exhibiting a tight interplay between structural and electronic properties. Notably, 2D-CRO displays altermagnetic behavior, characterized by zero net magnetization and strong spin-dependent phenomena, stabilized through dimensionality reduction. This stability is achieved by breaking inversion symmetry along the z-axis, favoring altermagnetic properties even in the absence of van der Waals interactions. Through theoretical models and computational analysis, we explore the altermagnetic behavior of 2D-CRO, both with and without spin-orbit coupling. We identify the spin components that contribute to the altermagnetic character and highlight the potential of 2D-CRO as a promising material for investigating altermagnetic phenomena and topological features.

cond-mat.mtrl-sci↗

MoS$_2$ 2D-polymorphs as a Li-/Na-ion batteries: 1T' vs 2H phases

In this study, we compare the performance of two phases of MoS$_2$ monolayers: 1T' and 2H, about their ability to adsorb lithium and sodium ions. Employing the density functional theory and molecular dynamics, we include the ion concentration to analyze the electronic structure, ion kinetics, and battery performance. The pristine 2H-MoS$_2$ monolayer is the ground state. However, the charge transfer effects above a critical ion concentration yields a stability change, where the 1T'-MoS$_2$ monolayer with adsorbed ions becomes more stable than the 2H counterpart. The diffusion of ions onto the 1T' monolayer is anisotropic, being more efficient at ion adsorption than the 2H phase. Finally, we calculate the open circuit voltage and specific capacity, confirming that the 1T'-MoS$_2$ phase has great potential for developing lithium/sodium ion batteries.

cond-mat.mtrl-sci↗

Ca$_{3}$Ru$_{2}$O$_{7}$: Interplay among degrees of freedom and the role of the exchange-correlation

Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a density-functional-based analysis of the interplay among degrees of freedom, such as magnetism, Coulomb repulsion (Hubbard-U), and structural degrees of freedom, considering two exchange-correlation methods: Local-Density Approximation (LDA) and Perdew-Burke-Ernzerhof revised for solids (PBEsol). Our goal is twofold: first, to provide a brief overview of the current state of the art on this compound underpinning the last proposed theoretical models and experimental research, and second, to give another view to model the electronic properties compared with the previous theoretical models. Our findings show that Ca$_{3}$Ru$_{2}$O$_{7}$ displays several electronic states (metal, semimetal, and narrow insulator) as a function of Hubbard-U while it exhibits structural transition depending on the functional. We disentangle the effect of the different degrees of freedom involved, clarifying the role of exchange-correlation in the observed electronic and structural transitions.

cond-mat.mtrl-sci↗

Strain-controlled thermoelectric properties of phosphorene hetero-bilayers

The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the uniaxial strain direction. Herein, we take advantage of the reversible semiconductor-metal transition observed in certain monolayers to propose a hetero-bilayer device. We propose to pill up phosphorene (layered black phosphorus) and carbon monosulfide monolayers. In the first, such transition appears for positive strain, while the second appears for negative strain. Our first-principle calculations show that depending on the direction of the applied uniaxial strain; it is possible to achieve reversible control in the layer that behaves as an electronic conductor while the other layer remains as a thermal conductor. The described strain-controlled selectivity could be used in the design of novel devices.

cond-mat.mtrl-sci↗

Metallic Carbon Nanotube Quantum Dots with Broken Symmetries as a Platform for Tunable Terahertz Detection

Generating and detecting radiation in the technologically relevant range of the so-called terahertz gap ($0.1 - 10$ THz) is challenging because of a lack of efficient sources and detectors. Quantum dots in carbon nanotubes have shown great potential to build sensitive terahertz detectors usually based on photon-assisted tunnelling. A recently reported mechanism combining resonant quantum dot transitions and tunnelling barriers asymmetries results in a narrow linewidth photocurrent response with a large signal-to-noise ratio under weak THz radiation. That device was sensitive to one frequency, corresponding to transitions between equidistant quantized states. In this work we show, using numerical together with scanning tunnelling spectroscopy studies of a defect-induced metallic zigzag single-walled carbon nanotube quantum dot that simultaneously breaking various symmetries in metallic nanotube quantum dots of arbitrary chirality strongly relaxes the selection rules in the electric dipole approximation, and removes energy degeneracies. This leads to a richer set of allowed optical transitions spanning frequencies from 1 THz to several tens of THz, for a $\sim$10 nm quantum dot. Based on these findings, we propose a terahertz detector device based on a metallic single-walled carbon nanotube quantum dot defined by artificial defects. Depending on its length and contacts transparency, the operating regimes range from a high-resolution gate-tunable terahertz sensor to a broadband terahertz detector. Our calculations indicate that the device is largely unaffected by temperatures up to 100 K, making carbon nanotube quantum dots with broken symmetries a promising platform to design tunable terahertz detectors that could operate at liquid nitrogen temperatures.

cond-mat.mes-hall↗

Complete reversal of the atomic unquenched orbital moment by a single electron

The orbital angular moment of magnetic atoms adsorbed on surfaces is often quenched as a result of an anisotropic crystal field. Due to spin-orbit coupling, what remains of the orbital moment typically delineates the orientation of the electron spin. These two effects limit the scope of information processing based on these atoms to essentially only one magnetic degree of freedom: the spin. In this work, we gain independent access to both the spin and orbital degrees of freedom of a single atom, inciting and probing excitations of each moment. By coordinating a single Fe atom atop the nitrogen site of the Cu$_2$N lattice, we realize a single-atom system with a large zero-field splitting--the largest reported for Fe atoms on surfaces--and an unquenched uniaxial orbital moment that closely approaches the free-atom value. We demonstrate a full reversal of the orbital moment through a single-electron tunneling event between the tip and Fe atom, a process that is mediated by a charged virtual state and leaves the spin unchanged. These results, which we corroborate using density functional theory and first-principles multiplet calculations, demonstrate independent control over the spin and orbital degrees of freedom in a single-atom system.

cond-mat.mes-hall↗

Strain-induced phase transition in CrI$_{3}$ bilayers

A monolayer of CrI$_3$ is a two-dimensional crystal that in its equilibrium configuration is a ferromagnetic semiconductor, however, two coupled layers can be ferromagnetic or antiferromagnetic depending on the stacking. We study the magnetic phase diagram upon the strain of the antiferromagnetically coupled bilayer with C2/m symmetry. We found that strain may be an efficient tool to tune the magnetic phase of the structure. A tensile strain stabilizes the antiferromagnetic phase, while a compressive strain turns the system ferromagnetic. We understood that behavior by looking at the relative displacement between layers due to the strain. We also study the evolution of the magnetic anisotropy, the magnetic exchange coupling between Cr atoms, and how the Curie temperature is affected by the strain.

cond-mat.mes-hall↗

Stacking change in MoS$_{2}$ bilayers induced by interstitial Mo impurities

We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine bilayer, because the most stable form of stacking changes from AA' (undoped) into AB (doped). The occurrence of Mo impurities in different positions shows their split electronic levels in the energy gap, following octahedral and tetrahedral crystal fields. The energy stability is related to the accommodation of Mo impurities compacted in hollow sites between layers. Other less stable configurations for Mo dopants have larger interlayer distances and band gaps than those for the most stable stacking. Our findings suggest possible applications such as exciton trapping in layers around impurities, and the control of bilayer stacking by Mo impurities in the growth process.

cond-mat.mtrl-sci↗

Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules

Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural shield again unwanted magnetic interactions with the matrices required for applications. Here we show that the organic ligands may lead to non-collinear magnetic order as well as the expected quenching of the magnetic moments. We use different density functional theory (DFT) methods to study the experimentally relevant three cobalt atoms surrounded by benzene rings (Co$_3$Bz$_3$). We found that the benzene rings induce a ground state with non-collinear magnetization, with the magnetic moments localized on the cobalt centers and lying on the plane formed by the three cobalt atoms. We further analyze the magnetism of such a cluster using an anisotropic Heisenberg model where the involved parameters are obtained by a comparison with the DFT results. These results may also explain the recent observation of null magnetic moment of Co$_3$Bz$_3^+$. Moreover, we propose an additional experimental verification based on electron paramagnetic resonance.

physics.chem-ph↗

Electron Confinement Induced by Diluted Hydrogen-like Ad-atoms in Graphene Ribbons

We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we find resonant levels, quasi-bound and impurity-induced localized states, which determine the transport properties of the system. Regardless of the ad-atom distribution in the system, we apply band-folding procedures to simple models and predict the energies and the spatial distribution of those impurity-induced states. We take into account two different scenarios: gapped graphene and the presence of randomly distributed ad-atoms in a low dilution regime. In both cases the defect-induced resonances are still detected. Our findings would encourage experimentalist to synthesize these systems and characterize their quasi-localized states employing, for instance, scanning tunneling spectroscopy (STS). Additionally, the resonant transport features could be used in electronic applications and molecular sensor devices.

cond-mat.mes-hall↗

Large spin splitting in the conduction band of transition metal dichalcogenide monolayers

We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion symmetry. Two types of calculation are done. First, density functional theory (DFT) calculations based on plane waves and pseudo potentials that yield large splittings, between 3 and 30 meV. Second, we derive a tight-binding model, that permits to address the atomic origin of the splitting. The basis set of the model is provided by the maximally localized Wannier orbitals, obtained from the DFT calculation, and formed by 11 atomic-like orbitals corresponding to 5$d$ and 3$p$ orbitals of the transition metal (W,Mo) and chalcogenide (S,Se) atoms respectively. In the resulting Hamiltonian we can independently change the atomic spin-orbit coupling constant of the two atomic species at the unit cell, which permits to analyse their contribution to the spin splitting at the high symmetry points. We find that ---in contrast to the valence band--- both atoms give comparable contributions to the conduction band splittings. Given that these materials are most often $n-$doped, our findings are important for developments in TMD spintronics.

cond-mat.mtrl-sci↗

Quantum Hall effect in gapped graphene heterojunctions

We model the quantum Hall effect in heterostructures made of two gapped graphene stripes with different gaps, $Δ_1$ and $Δ_2$. We consider two main situations, $Δ_1=0,Δ_2\neq0$ and $Δ_1=-Δ_2$. They are different in a fundamental aspect: only the latter feature kink states that, when intervalley coupling is absent, are protected against backscattering. We compute the two terminal conductance of heterostructures with channel length up to 430 nm, in two transport configurations, parallel and perpendicular to the interface. By studying the effect of disorder on the transport along the boundary, we quantify the robustness of kink states with respect to backscattering. Transport perpendicular to the boundary shows how interface states open a backscattering channel for the conducting edge states, spoiling the perfect conductance quantization featured by the homogeneously gapped graphene Hall bars. Our results can be relevant for the study of graphene deposited on hexagonal Boron-Nitride as well as to model graphene with an interaction-driven gapped phase with two equivalent phases separated by a domain wall.

cond-mat.mes-hall↗