arXiv subjects

Juan Maria García Lastra

Publications and source records attributed to Juan Maria García Lastra.

5 recordsLinked to original sources

arXiv2026

Quasicrystalline oxide interfaces by twisting SrTiO3 membranes

Quasicrystals reveal that long-range order can exist without translational periodicity, but deterministic routes for designing strongly bonded quasicrystalline interfaces remain unexplored. Here, we show that such interfaces can be engineered by growing epitaxial SrTiO3 membranes on a sacrificial layer, releasing them, twisting them by prescribed angles, and bonding them onto a chosen substrate. SrTiO3 bilayers twisted by 45° form an octagonal quasicrystalline interface with eight-fold rotational symmetry, whereas trilayers assembled with successive 30° rotations form a dodecagonal interface with twelve-fold symmetry. Selected-area and nano-beam electron diffraction, multislice electron ptychography, atomic-resolution dark field imaging, Fourier analysis, and real-space tiling establish long-range quasicrystalline order with electronic reconstruction evident from electron energy-loss spectroscopy after annealing. Atomistic simulations based on machine-learned interatomic potentials show that octagonal order emerges as the bilayer twist angle approaches 45°. Polarization-dependent X-ray absorption spectroscopy in 1.5 nm twisted bilayers reveals a twist-dependent electronic response, and terahertz-field-induced second-harmonic generation circular dichroism identifies a symmetry-dependent nonlinear optical response at the 45° quasicrystalline condition. Twisted oxide membranes therefore provide an extendable route to engineer quasiperiodic order and couple it to interfacial bonding, orbital reconstruction, and nonlinear optical response in complex oxides.

cond-mat.mtrl-sci↗

arXiv2026

A sulfonitride transparent conductive thin film with ultra-high refractive index

With the rise of AI-assisted materials screening, extraordinary properties are now frequently predicted in experimentally uncharted material systems, highlighting the need to develop new synthesis methods for unconventional materials beyond the classic bulk powder form. Here, we establish the first thin-film growth route for any metal sulfonitride compound by realizing Zr2SN2 films with a rare and compelling combination of optical and electrical properties. Zr2SN2 is transparent across most of the visible range while exhibiting a very high average refractive index of 2.95 in the visible, exceeding expectations based on conventional refractive index-bandgap scaling. Importantly, the same Zr2SN2 film shows degenerate n-type conductivity with carrier density above 10^20 cm-3 and intragrain mobility above 8 cm2V-1s-1, approaching those of established transparent conductive oxides. Zr2SN2 thus demonstrates that strong light-matter interaction, optical transparency and electrical conductivity can be reconciled within a single material platform, revealing a new class of high-refractive-index transparent conductors.

cond-mat.mtrl-sci↗

arXiv2026

Self-consistent Hessian-level meta-generalized gradient approximation

The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or the density Laplacian, HL-MGGAs utilize the full density Hessian. We introduce a simplified, non-empirical functional, $\vartheta$-PBE, and present a roadmap for its self-consistent implementation within the projector augmented-wave (PAW) method. By utilizing the complete set of spatial second-order density derivatives, the functional's underlying descriptor successfully distinguishes between distinct one-electron density limits, such as single-center atomic densities and two-center bonds, that standard iso-orbital indicators often conflate. Benchmarks across molecular and solid-state datasets reveal that while $\vartheta$-PBE delivers accurate chemisorption energies and molecular properties, challenges remain in predicting bulk lattice constants. Ultimately, this work demonstrates the physical utility and feasibility of designing orbital-independent, Hessian-based exchange-correlation functionals.

physics.chem-ph↗

arXiv2021

Automatic diffusion path exploration for multivalent battery cathodes using geometrical descriptors

Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to data only being scarcely available to the community. Here, we present a systematic study, in the framework of Density Functional Theory, including the estimation of the diffusion barrier for 16 materials through employing Nudged Elastic Band (NEB) calculations. By introducing a path finder algorithm based on the idea of Voronoi tessellations, we show that an estimate of the transition state configuration can be extracted automatically prior to running NEB-calculations. Using geometrical descriptors in combination with a principal component analysis it is possible to further sub-group the diffusion paths. This approach also extends to materials which are not part of the study, making it a viable approach to more efficiently explore crystal structures with distinguishable diffusion characteristics.

cond-mat.mtrl-sci↗

arXiv2016

Quantization of Hall Resistance at the Metallic Interface between an Oxide Insulator and SrTiO$_{3}$

The two-dimensional metal forming at the interface between an oxide insulator and SrTiO3 provides new opportunities for oxide electronics. However, the quantum Hall effect, one of the most fascinating effects of electrons confined in two dimensions, remains underexplored at these complex oxide heterointerfaces. Here, we report the experimental observation of quantized Hall resistance in a SrTiO3 heterointerface based on the modulation-doped amorphous-LaAlO$_{3}$/SrTiO$_{3}$ heterostructure, which exhibits both high electron mobility exceeding 10000 cm$^{2}$/Vs and low carrier density on the order of ~10$^{12}$ cm$^{-2}$. Along with unambiguous Shubnikov-de Haas oscillations, the spacing of the quantized Hall resistance suggests that the interface is comprised of a single quantum well with ten parallel conducting two-dimensional subbands. This provides new insight into the electronic structure of conducting oxide interfaces and represents an important step towards designing and understanding advanced oxide devices.

cond-mat.mtrl-sci↗