Materials Science Papers of the Week

Here, we investigate how the interface-formation mechanism modifies the band alignment of Si/Ge heterostructures by directly comparing Al2O3-mediated semiconductor grafting with direct bonding.

We find that $XV$ formation is energetically favorable, with large binding energies and low diffusion barriers.

We study the kinetic properties of Migdal-Eliashberg theory (MET) for electron-phonon interactions at strong coupling.

Here, we derive a symmetry selection rule for e-ph scattering in two-dimensional crystals possessing a horizontal mirror plane, $\sigma_h$.

Coupling defects offers control over the spatial distribution of vibration, but how interactions between nearby modal families determine defect preference remains unclear. We examine localization reversal in dimers whose single defect supports a nearby $B_1$ singlet and $E$ doublet: softening one defect shifts a continued modal branch toward its unchanged partner.

This phenomenon leads to a counter-intuitive effect close to Bragg points, where an infinitesimal change of direction of wave vector is sufficient to change the spectrum dramatically. We explain in which way the nature of excitons makes such a scenario possible.

Here, we propose a mirror-symmetry-based design principle and implementation scheme for realizing AM based on monolayer hexagonal lattices and validate it using holey graphyne (HGY) as a representative system.

Here, we develop EMFF-MACE, a reactive machine-learning potential for C/H/N/O energetic materials, enabling thermolysis simulations of 20 materials and shock simulations of 10 on a common potential energy surface.

Here, we present DefectSkills, a set of structured prompts that provides human-in-the-loop guidance to AI agents performing first-principles calculations of point defects in semiconductors and insulators using the Vienna Ab initio Simulation Package (VASP).

Using high-field Raman spectroscopy, we systematically investigate the temperature evolution of magnon-phonon coupling in FePS3.

Here, by solving the Boltzmann transport equation considering both three- and four-phonon interactions, we observe that isotopically pure cubic germanium carbide (GeC) exhibits a remarkable $\kappa$ of 1018 W m$^{-1}$ K$^{-1}$ at room temperature, which is further corroborated by state-of-the-art machine-learning molecular dynamics simulations.

We demonstrate that the proposed method outperforms the state of the art and can be readily applied to simulate transistors with gate lengths exceeding 25 nm.

We introduce spectral symmetry fingerprints (SymFP), which enable discrete point-group identification through rank-template matching and continuous symmetry analysis by quantifying spectral energy beyond target rank constraints.

Combining the Gamma ductility parameter with CALPHAD-calculated oxygen solubility is proposed as a first order attempt to capture both intrinsic and extrinsic contributions to ductile behavior in R-CCAs.

Here, we demonstrate two-dimensional magnetic control of RLs and EPs in an on-chip magnon-phonon system based on a FeGaB-32 degree-YX-LiNbO3 heterostructure.

Using in situ orientation-resolved single-crystal X-ray diffraction, we observe discrete Bragg spots whose spacings and angular relationships are reproduced by a common orientation matrix within each indexed BC8 reflection group, providing constraints beyond powder peak matching.

By using the electron chemical potential, i.e., the Fermi level, as a unique descriptor, this approach can predict, understand, and manipulate defect formation enthalpies and charge transition levels, subsequently allowing to incorporate defect-property correlations to the concept.

We present PaddleMaterials, an open-source framework integrating heterogeneous materials-learning tasks while preserving task-specific representations and scientific semantics.

Real interfaces, however, often possess internal degrees of freedom, raising the question of whether such modes alter depinning universality or only nonuniversal properties of the transition. We address this question for a dissociated dislocation, whose two Shockley partials define a fluctuating stacking-fault width driven by correlated random-alloy stresses.