arXiv subjects

Amador Garcia-Fuente

Publications and source records attributed to Amador Garcia-Fuente.

5 recordsLinked to original sources

arXiv2026

Strain-controlled magnetism and magnetoelasticity in monolayer NiPS$_3$ and CrPS$_4$

We develop a first-principles framework for magnetoelastic coupling in two-dimensional magnets based on a strain-dependent Heisenberg model. In this approach, strain derivatives of the exchange interactions provide direct access to magnetostriction and to the magnetic renormalization of the elastic tensor, establishing a microscopic link between spin interactions and elastic response. We apply the method to monolayer NiPS$_3$ and CrPS$_4$, which exhibit contrasting magnetoelastic behavior. NiPS$_3$ shows weak and nearly isotropic spin-lattice coupling, consistent with a robust zigzag antiferromagnetic ground state. In contrast, CrPS$_4$ displays strong anisotropic coupling, leading to strain-driven transitions between spin-spiral and ferromagnetic phases and significant changes in the critical temperature and elastic response. Our results demonstrate a general route to quantify magnetoelastic effects in low-dimensional magnets and highlight CrPS$_4$ as a promising platform for strain engineering of magnetic order.

cond-mat.mtrl-sci↗

arXiv2026

Magnetic ground states of CrPS$_4$ and NiPS$_3$ monolayers from long-range exchange interactions

We investigate the magnetic properties of monolayer CrPS$_4$ and NiPS$_3$ by combining first-principles calculations, second-principles spin models, and Monte Carlo simulations. Unlike conventional approaches that truncate exchange interactions after only a few shells and determine them by fitting total energies, we extract the magnetic exchange tensors directly from density functional theory using the LKAG formalism and include interactions until numerical convergence is achieved. We show that long-range exchange interactions qualitatively modify the magnetic behavior of both materials. In CrPS$_4$, they destabilize the previously predicted ferromagnetic ground state and stabilize a spin-spiral phase, reducing the critical temperature to about 21\,K, in agreement with available experiments. The resulting magnetic phase diagram contains multiple collinear and non-collinear phases that can be tuned by temperature and external magnetic fields. In NiPS$_3$, the experimentally observed zigzag antiferromagnetic order only emerges when exchange interactions up to the fifth shell are included. These results demonstrate that quantitatively predictive spin models for thiophosphate monolayers require long-range exchange interactions and provide a predictive framework for accurately describing two-dimensional van der Waals magnets.

cond-mat.mtrl-sci↗

arXiv2025

Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers

A reference lattice, away from which elastic distortions induced by the spin texturing of 2D magnets take hold, is motivated from a picture of pairwise Biot-Savart interactions among identical solenoids that either elongate or compress a (``zero-current'') spring lattice. Applied to a paradigmatic CrSiTe$_3$ monolayer (ML), the reference is given by the average between the atomic positions of FM and Néel AFM lattices; such an atomic disposition permits understanding structural distortions and elastic energies due to magnetism readily. Furthermore, the anisotropic speed of sound in the magnetic ground state explains an observed anisotropy of vibrational frequencies on similar magnets. Elastic stiffness constants are reported, too. Magnetic energies in four Ising structural configurations were calculated, and the strain needed for those 2D magnets to undergo an AFM to FM quantum phase transition was determined as well.

cond-mat.mtrl-sci↗

arXiv2023

Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals

We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a new effective spin-orbit coupling (SOC) consistent with {\em ab initio} dispersions around the Fermi energy ($E_F$) in four systematic steps: (1) We calculate the electronic dispersion of bulk ZrSiS using an implementation of density-functional theory (DFT) based on numeric atomic orbitals [{\em J. Phys.: Condens. Matter} {\bf 14}, 2745 (2002)] in which on-site and off-site SOC can be told apart. As a result, we determine that local SOC-induced band gaps around $E_F$ are predominantly created by the on-site contribution. (2) Gradually reducing the atomic basis set size, we then create an electronic band structure with 16 orbitals per unit cell (u.c.) which retains the qualitative features of the dispersion around $E_F$, including SOC-induced band gaps. (3) Zr is the heaviest element on this compound and it has a non-negligible contribution to the electronic dispersion around $E_F$; we show that it provides the strongest contribution to the SOC-induced band gap. (4) Using Löwdin partitioning approach, we project the effect of SOC onto the 4-orbital Hamiltonian. This way, we facilitate an effective SOC interaction that was explicitly informed by {\em ab initio} input.

cond-mat.mtrl-sci↗

arXiv2020

A Mechanically Tunable Quantum Dot in a Graphene Break Junction

Graphene quantum dots (QDs) are intensively studied as platforms for the next generation of quantum electronic devices. Fine tuning of the transport properties in monolayer graphene QDs, in particular with respect to the independent modulation of the tunnel barrier transparencies, remains challenging and is typically addressed using electrostatic gating. We investigate charge transport in back-gated graphene mechanical break junctions and reveal Coulomb blockade physics characteristic of a single, high-quality QD when a nanogap is opened in a graphene constriction. By mechanically controlling the distance across the newly-formed graphene nanogap, we achieve reversible tunability of the tunnel coupling to the drain electrode by five orders of magnitude, while keeping the source-QD tunnel coupling constant. These findings indicate that the tunnel coupling asymmetry can be significantly modulated with a mechanical tuning knob and has important implications for the development of future graphene-based devices, including energy converters and quantum calorimeters.

cond-mat.mes-hall↗