arXiv subjects

Alberto M. Ruiz

Publications and source records attributed to Alberto M. Ruiz.

At least 19 recordsLinked to original sources

arXiv2026

Switchable Altermagnetism in a Layered van der Waals Metal-Organic Framework Driven by Spin-Crossover

Dynamical control of altermagnetism is a key requirement for translating its unique spin-dependent functionalities into practical spintronic devices, yet effective switching mechanisms remain largely unexplored. Here, we open an unprecedented, versatile and programmable route based on spin-crossover to switch altermagnetism on demand in molecular materials. Using density functional calculations, we demonstrate an altermagnetic ground state in the layered van der Waals MOFs MnX$_2$(tdz)$_2$ (X = Cl, Br; tdz = thiadiazole), stabilized by anisotropic interlayer exchange interactions, which gives rise to a characteristic d-wave momentum-space spin splitting and an associated spin-splitter transport response. Our findings reveal that under hydrostatic pressure, a high-spin to low-spin transition reconfigures the Mn d-orbital occupation, thus modifying the magnetic exchange network, and stabilizing a different antiferromagnetic ground state whose symmetry suppresses the nonrelativistic spin splitting. Crucially, spin-crossover switches altermagnetism not by directly altering the electronic structure, but by changing the symmetry of the magnetic ground state. These results establish molecular spin-crossover altermagnets as a platform for externally reconfigurable spintronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Electrical Control of Altermagnetism in a Quasi-1D Magnet

Altermagnetism is a collinear magnetic state characterized by momentum-dependent spin splitting in fully compensated materials. While widely investigated in systems governed by three- or two-dimensional exchange interactions, its extension to quasi-one-dimensional magnets remains almost unexplored. Focusing on the experimentally established AgCrP$_2$S$_6$ van der Waals magnet, we demonstrate that antiferromagnetic chains embedded in a two-dimensional lattice provide a general route to altermagnetism. Combining first-principles calculations and spin-space-group analysis, we show that out-of-plane symmetry breaking can generate a nonrelativistic d-wave spin splitting. An external out-of-plane electric field validates this mechanism, where the induced splitting increases linearly with field strength and reverses sign with field direction. We rationalize such behaviour by constructing an effective tight-binding model, which links the altermagnetic response to anisotropic third-neighbor interchain hoppings. Additionally, we show that Janus substitution also induces a d-wave spin texture, while ferroelectric interfacing with CuInP$_2$S$_6$ enables polarization-controlled spin-split bands in a fully compensated ferrimagnetic state. Our results establish quasi-one-dimensional antiferromagnets as building blocks for altermagnetism.

cond-mat.mtrl-sci↗

arXiv2026

Twist-engineering of a robust Quantum Spin Hall phase in $\beta$-/flat bismuthene bilayer from first principles

Twist-engineering of topological phases in two-dimensional materials offers a powerful route to modulate electronic structure beyond conventional strain or chemical control. In particular, group 15 (pnictogens) monolayers such as bismuthene provide an ideal platform due to their strong intrinsic spin-orbit coupling (SOC) and robust topological character. Here, we investigate a previously unexplored heterostructure consisting of a $\beta$-bismuthene monolayer rotated by 30$^\circ$ on a planar bismuthene layer stabilized on a SiC(0001) substrate. Using first-principles calculations, we demonstrate that this specific rotational alignment induces a unique interlayer orbital hybridization which, combined with the strong SOC and the naturally broken inversion symmetry, gives rise to a pronounced Rashba spin-splitting, absent in the isolated monolayers. The topological nature of the system is confirmed through the calculation of the Z2 topological invariant and Spin Hall Conductivity (SHC), revealing a robust Quantum Spin Hall (QSH) phase with an enhanced topological response compared to the individual layers. Furthermore, we explore the chemical tunability of this system via Sb substitution, showing that the gradual reduction of SOC systematically narrows the band gap while preserving the non-trivial topology. Our results establish large-angle twisted group 15 heterostructures as a versatile platform for engineering spin-orbit-driven phenomena and advancing topological spintronics.

cond-mat.mtrl-sci↗

arXiv2026

Emergent $d$-wave altermagnetism in orthogonally twisted bilayer CrPS$_4$

Twistronics is a powerful strategy to engineer novel quantum states by controlling the relative orientation between layered materials. Here, we demonstrate that an orthogonally twisted bilayer CrPS$_4$ shows $d$-wave altermagnetism driven purely by structural rotation. Symmetry analysis reveals that the twisted stacking breaks partial translational combined with time-reversal symmetry, leading to a fourfold rotation relation between opposite spin sublattices, enabling altermagnetism. First-principles calculations demonstrate a sizable non-relativistic spin splitting of up to 68 meV around the Fermi level. We further show that the altermagnetic state can be further stabilized through interlayer compression and modulation of the on-site Coulomb interaction. The resulting band structure exhibits pronounced spin-dependent anisotropy, enabling efficient spin to charge conversion reaching $\sim$50% near the Fermi level and sizable giant magnetoresistance. These results establish twisted CrPS$_4$ as a realistic platform for altermagnetism and highlights twistronics as a versatile route for advanced spintronics applications.

cond-mat.mtrl-sci↗

arXiv2026

Intrinsic (non)-Gilbert damping in magnetic insulators calculated from a minimal model and \textit{ab initio} spin Hamiltonians

We present an analytically solvable minimal model for the relaxation of low-frequency magnons in magnetic insulators arising from magnon-phonon and magnon-magnon interactions. The model establishes a direct connection between microscopic relaxation processes and Gilbert damping, and reveals how magnon decay evolves from bulk systems to the monolayer limit. We find that magnon-phonon coupling produces Gilbert damping of comparable magnitude in three- and two-dimensional magnets, with qualitative differences between flexural phonons in free-standing monolayers and three-dimensional phonons in substrate-supported layers. By contrast, non-Gilbert damping due to four-magnon scattering is strongly enhanced in two dimensions, where it becomes independent of spin-orbit coupling. To benchmark the model against real materials, we introduce a numerical approach for computing magnon damping from ab initio-derived spin Hamiltonians. We demonstrate that the central conclusions of the model remain valid for magnons in bulk YIG and in a monolayer of the van der Waals magnetic insulator CrSBr.

cond-mat.mtrl-sci↗

arXiv2026

Twist-induced altermagnetism in a metallic van der Waals antiferromagnet

Altermagnetism -a magnetic state characterized by spin-polarized electronic bands at zero net magnetization- offers a promising route for next-generation spintronic devices. In two-dimensional (2D) magnets, twist engineering enables its realization by breaking the combined inversion and time-reversal symmetry (PT) while preserving crystal symmetries that ensure the altermagnetic order. Here, by means of first-principles calculations and symmetry analysis, we demonstrate that twist engineering applied to the recently synthesized metallic van der Waals antiferromagnet Co-doped bilayer Fe$_3$GaTe$_2$ (Fe$_2$CoGaTe$_2$) provides a robust platform for altermagnetism. By twisting two layers of Fe$_2$CoGaTe$_2$, the PT symmetry between opposite spin sublattices is broken, resulting in a non-relativistic $i$-wave altermagnetic state with spin splitting up to 138 meV. In the absence of spin-orbit coupling (SOC), the electronic states are spin-degenerate along six high-symmetry directions, while the inclusion of SOC preserves this degeneracy along the three directions protected by twofold rotation axes. Furthermore, we unveil the microscopic mechanisms governing the magnetic behavior in twisted Fe$_2$CoGaTe$_2$. Our results establish twist engineering and metallic Fe-based van der Waals antiferromagnets as versatile platforms to realize 2D van der Waals altermagnetism, with potential for designing high-efficiency ultrathin nanodevices.

cond-mat.mtrl-sci↗

arXiv2025

Chemical Engineering of Altermagnetism in Two-Dimensional Metal-Organic Frameworks

Altermagnetism represents a novel class of collinear antiferromagnetism exhibiting non-relativistic spin splitting without net magnetization, driven by lattice symmetry rather than spin-orbit coupling (SOC). Here, we introduce a coordination-driven chemical strategy to realize altermagnetic (AM) spin splitting in two-dimensional (2D) planar tetracoordinated Cr-based metal-organic frameworks (MOFs). Using density functional theory (DFT) calculations, we demonstrate that replacing centrosymmetric pyrazine (pyz) ligands with non-centrosymmetric imidazole (imz) linkers in Cr-based MOFs reduces lattice symmetry, enabling g-wave AM spin splitting up to 65 meV. Furthermore, frontier molecular orbital engineering (FMOE) allows selective ligand spin polarization, inducing a shift to d-wave AM anisotropy in polycyclic ligand-based 2D MOFs with spin splitting up to 83.9 meV. Microscopic magnetic exchange interactions (J) analysis reveals that ligand-mediated interactions dominate over metal-metal coupling, stabilizing AM order in systems with radical ligands. Interestingly, we further confirm AM spin splitting in spin wave spectrum, where chiral magnon splitting is observed. Finally, we show that AM spin splitting gives rise to experimentally accessible charge to spin conversion, emerging as a linear response in d-wave and as a symmetry-allowed nonlinear effect in g-wave 2D AM MOFs. This work establishes coordination chemistry as a powerful and versatile route to symmetry control in 2D MOFs, enabling rational design of 2D molecular materials with tunable electronic and AM properties for next-generation spintronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Confinement-Induced One-Dimensional Magnetism in CrSBr Chains via Carbon Nanotube Encapsulation

Encapsulating low-dimensional magnetic materials within carbon nanotubes (CNTs) offers a compelling route to stabilize unconventional magnetic states and engineer quantum functionalities at the limit of miniaturization. In this work, we systematically investigate the structural, electronic, and magnetic properties of one-dimensional (1D) CrSBr chains encapsulated within CNTs using density functional theory (DFT) and spin dynamics simulations. We demonstrate the structural stability of CrSBr@CNT, where confinement and charge transfer cooperate to stabilize ferromagnetism in the 1D limit, which persists up to 50 K. These findings position CrSBr@CNT as a model platform for realizing 1D magnetism and establish CNT encapsulation as a powerful strategy for exploring emergent quantum spin phenomena and engineering nanoscale spintronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Excitonic optical absorption in strained monolayer CrSBr

Recently, the isolation of 2D magnetic materials has opened several avenues for possible new ap- plications in spintronics. Among these materials, CrSBr has sparked interest due to its relatively high Curie temperature, highly anisotropic lattice structure, and high structural stability. These properties ran along others shared by any atomically thin material such as its outstanding defor- mation capacity and a strong optical response dominated by excitonic effects. The combination of these properties provides a fairly uncharted playground where to explore the interplay between magnetism and optical excitations. Here, we focus our attention on the theoretical optical response of CrSBr under several distinct strain configurations, analyzing the resulting changes to both the excitonic peaks and overall shape of the diagonal components of the linear conductivity tensor.

cond-mat.mes-hall↗

arXiv2025

Controlling Magnetism in the 2D van der Waals Antiferromagnet CrPS$_4$ via Ion Intercalation

Two-dimensional van der Waals (vdW) magnetic materials are versatile platforms for tailoring electronic and magnetic properties, in which the insertion of chemical species into their interlayer gaps offers a powerful route to engineer magnetism. Here, we focus on the A-type antiferromagnetic semiconductor CrPS$_4$ (T$_N$ = 38 K) and investigate its electronic and magnetic properties upon intercalation of lithium (Li$^+$) and organic tetrabutylammonium (TBA$^+$) ions using first-principles calculations. Our results show that Li$^+$ incorporation induces a semiconductor-to-metal transition in CrPS$_4$ and selectively modifies its magnetic behaviour: switching from out-of-plane to in-plane antiferromagnetism, followed by an in-plane ferromagnetic ground state at higher intercalation levels. This is accompanied by a continuous increase of the ordering temperature, reaching a fivefold enhancement for Li$_{0.5}$CrPS$_4$. Similarly, TBA$^+$ intercalation expands the vdW gap, decoupling CrPS$_4$ layers and stabilising in-plane ferromagnetism with a T$_C$ above 100 K. Furthermore, it also modifies magnon propagation, leading to enhanced group velocities and a more isotropic magnon transport. This work highlights intercalation as a powerful and versatile approach for controlling magnetic behaviour and spin dynamics, paving the way for the design of tunable 2D layered magnetic materials for spintronic and magnonic applications.

cond-mat.mtrl-sci↗

arXiv2025

Electronic band structure from quasiparticle interference and Landau quantization in WTe$_2$

WTe$_2$ stands out as a semimetal presenting Fermi level quantum oscillations in most measured quantities under magnetic fields. However, the electronic band structure above and below the Fermi level has not been explored completely. Here we study the electronic band structure of WTe$_2$ by quasiparticle interference with Scanning Tunneling Microscopy (STM) and observe, with the support of Density Functional Theory (DFT), the electron and hole bands around the Fermi level. We also report on the observation of Landau quantization in atomically resolved measurements and discuss the possible connection with band structure calculations.

cond-mat.mes-hall↗

arXiv2025

Gapless superconductivity from extremely dilute magnetic disorder in 2H-NbSe2-xSx

Most superconducting materials exhibit a vanishing density of states at the Fermi level and Anderson's theorem posits that the superconducting gap is robust against nonmagnetic disorder. Although dilute magnetic impurities lead to localized in-gap states, these states typically have no bearing on the material's bulk superconducting properties. However, numerous experiments reveal a finite density of states at the Fermi level in systems with an apparently negligible number of magnetic impurities. Here, using scanning tunneling microscopy and self-consistent Bogoliubov-de Gennes calculations, we find that gapless superconductivity emerges in 2H-NbSe2-xSx at remarkably low magnetic impurity concentrations. Furthermore, our density functional theory calculations and in-gap quasiparticle interference measurements demonstrate that the Se-S substitution significantly modifies the band structure. This modification favours nesting and dictates the in-gap scattering for x>0, in stark contrast to the dominant charge density wave interactions in pure 2H-NbSe2. Our findings reveal an unusual superconducting response to disorder and highlight the importance of incorporating material-specific band structures in the understanding of a superconductor's response to even very low concentrations of magnetic impurities.

cond-mat.supr-con↗

arXiv2025

Strain Engineering of Magnetoresistance and Magnetic Anisotropy in CrSBr

Tailoring magnetoresistance and magnetic anisotropy in van der Waals magnetic materials is essential for advancing their integration into technological applications. In this regard, strain engineering has emerged as a powerful and versatile strategy to control magnetism at the two-dimensional (2D) limit. Here, we demonstrate that compressive biaxial strain significantly enhances the magnetoresistance and magnetic anisotropy of few-layer CrSBr flakes. Strain is efficiently transferred to the flakes from the thermal compression of a polymeric substrate upon cooling, as confirmed by temperature-dependent Raman spectroscopy. This strain induces a remarkable increase in the magnetoresistance ratio and in the saturation fields required to align the magnetization of CrSBr along each of its three crystalographic directions, reaching a twofold enhancement along the magnetic easy axis. This enhancement is accompanied by a subtle reduction of the Néel temperature by ~10K. Our experimental results are fully supported by first-principles calculations, which link the observed effects to a strain-driven modification in interlayer exchange coupling and magnetic anisotropy energy. These findings establish strain engineering as a key tool for fine-tuning magnetotransport properties in 2D magnetic semiconductors, paving the way for implementation in spintronics and information storage devices.

cond-mat.mtrl-sci↗

arXiv2025

Tunable Itinerant Ferromagnetism in the Two-Dimensional FePd$_2$Te$_2$ Hosting 1D Spin Chains

One-dimensional (1D) magnetism offers unidirectional spin interactions that allow unique tunable properties and unconventional spin phenomena. However, it often suffers from poor stability, limiting practical applications. In this regard, integrating 1D magnetism into two-dimensional (2D) materials enables a promising route to stabilize these systems while preserving their anisotropic magnetic characteristics. Here, we focus on the 2D ferromagnet FePd$_2$Te$_2$ (T$_C$ = 183K), which hosts 1D spin chains and strong in-plane anisotropy. Our first-principles calculations reveal highly anisotropic magnetic exchange interactions, confirming its 1D ferromagnetic nature. We modulate this behavior by Co and Ni substitution and introduce two new members of this family, CoPd$_2$Te$_2$ -- a ferromagnet -- and NiPd$_2$Te$_2$. Our results unveil the microscopic mechanisms governing the behaviour of FePd$_2$Te$_2$ and CoPd$_2$Te$_2$. Furthermore, we also demonstrate that the variation of the chain length is key to modulate magnetism. Finally, we determine the magnon dispersion, showcasing a pronounced anisotropy that enables unidirectional magnon propagation.

cond-mat.mtrl-sci↗

arXiv2024

Switchable magnetic phases in CrSBr$_{1-x}$Cl$_x$ and CrSBr/CrSCl heterostructures

Strategies such as chemical substitution, strain engineering and van der Waals stacking offer powerful means to control magnetism in 2D materials, enabling the emergence of novel quantum phenomena. Here, we investigate the magnetic properties of bulk CrSBr$_{1-x}$Cl$_x$ ($x = 0{-}1$) and the strain-dependent switchable magnetic phases in bilayers CrSBr, CrSCl, and CrSBr/CrSCl heterostructures, using firstprinciples calculations. Our findings demonstrate that Cl incorporation in CrSBr induces competing interlayer antiferromagnetic and ferromagnetic couplings, leading to a spin-glass state when the Cl content exceeds a 67%. This is accompanied by a decrease of magnetic anisotropy, where a $XY$-type magnetic ground state is observed in pristine CrSCl. For CrSBr and CrSCl bilayers, we report a reversible strain-induced switching between interlayer antiferromagnetic and ferromagnetic configurations. Furthermore, we reveal the emergence of interfacial ferromagnetism in CrSBr/CrSCl heterostructures, stabilizing an in-plane magnetization axis for CrSCl by proximity to CrSBr. These results underscore the potential of manipulating magnetism in 2D magnetic materials through precise control of magnetic phases.

cond-mat.mtrl-sci↗

arXiv2024

On the origin of the above-room-temperature magnetism in the 2D van der Waals ferromagnet Fe$_3$GaTe$_2$

Recent advancements in 2D magnetic materials have attracted a growing interest driven by their unique properties and potential applications in spintronic devices. However, the scarcity of systems that exhibit magnetism at room-temperature has limited their practical implementation into functional devices. In this work we focus on the recently synthetised van der Waals (vdW) ferromagnet Fe$_3$GaTe$_2$, which exhibits above-room-temperature magnetism (T$_{\mathrm{c}}$ = 350-380 K) and strong perpendicular magnetic anisotropy. Through first-principles calculations, we examine the magnetic properties of Fe$_3$GaTe$_2$ and compare them with the widely known Fe$_3$GeTe$_2$ ferromagnet. Our calculations unveil the complex microscopic mechanisms governing their magnetic behaviour, emphasizing the pivotal role of the ferromagnetic in-plane exchange interactions in the stabilization of the elevated T$_{\mathrm{c}}$ in Fe$_3$GaTe$_2$. Additionally, we predict the stability, strong perpendicular anisotropy and high T$_{\mathrm{c}}$ of single-layer Fe$_3$GaTe$_2$. We also demonstrate the potential of strain engineering and electrostatic doping to modulate its magnetic exchange interactions and anisotropy. Our results incentivise the isolation of the monolayer and pave the way for the future optimization of Fe$_3$GaTe$_2$ in magnetic and spintronic nanodevices.

cond-mat.mtrl-sci↗

arXiv2024

Tracing d-d transitions in FePS$_{3}$ on ultrafast time scales

Excitations between localized 3d states of transition metal ions within crystalline solids, commonly known as d-d transitions, play a pivotal role in diverse phenomena across solid state physics, materials science, and chemistry. These transitions contribute to the coloration in transition metal oxides, catalytic processes on oxide surfaces, and high-temperature superconductivity. They also couple optical excitation to quantized collective phenomena such as phonons and magnons in magnetic systems. Until now, an experimental method to unravel the complex quasiparticle dynamics associated with d-d transitions has remained elusive. We bridge this gap by demonstrating that d-d transitions can be distinctly traced in momentum space and time using time- and angle-resolved photoelectron spectroscopy (trARPES). Through this approach, we can assign specific momentum-dependent characteristics and elucidate the decay mechanisms of specific d-d transitions in FePS$_{3}$, a two-dimensional van der Waals antiferromagnet with a rich array of quantum phenomena stemming from d-d transitions. This study pioneers the use of ARPES in probing the dynamics of d-d transitions across a wide spectrum of solid-state systems.

cond-mat.mtrl-sci↗

arXiv2023

Magnetic order in 2D antiferromagnets revealed by spontaneous anisotropic magnetostriction

The temperature dependent order parameter provides important information on the nature of magnetism. Using traditional methods to study this parameter in two-dimensional (2D) magnets remains difficult, however, particularly for insulating antiferromagnetic (AF) compounds. Here, we show that its temperature dependence in AF MPS$_{3}$ (M(II) = Fe, Co, Ni) can be probed via the anisotropy in the resonance frequency of rectangular membranes, mediated by a combination of anisotropic magnetostriction and spontaneous staggered magnetization. Density functional calculations followed by a derived orbital-resolved magnetic exchange analysis confirm and unravel the microscopic origin of this magnetization inducing anistropic strain. We further show that the temperature and thickness dependent order parameter allows to deduce the material's critical exponents characterising magnetic order. Nanomechanical sensing of magnetic order thus provides a future platform to investigate 2D magnetism down to the single-layer limit.

cond-mat.mtrl-sci↗