Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.
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In top-contacted 2D semiconductors the measured Schottky barrier is a nonlocal edge response to nearby channel defects, producing metal-dependent SBH swings of hundreds of meV that match DFT and experimental spreads.
Zr2SN2 thin films are transparent across most of the visible range, show an average refractive index of 2.95, and exhibit degenerate n-type conductivity with carrier density above 10^20 cm-3 and mobility above 8 cm2 V-1 s-1.
Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.
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DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
Thermally driven sliding in MoS2 moiré superlattices proceeds via domain-wall-mediated collective reconstruction with ultralow barrier rather than rigid translation, as shown by ML MD; 0.1% S vacancies induce pinning.
MD simulations with ML force fields reveal non-monotonic friction-load curves in MX2/metal heterostructures arising from coexistence of longitudinal, lateral-slip, and zig-zag sliding modes.
Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.
Pressure increases the collinear AFM Neel temperature in NiBr2 to 100 K at 3 GPa while suppressing helimagnetic order above 0.8 GPa, with ab initio calculations attributing this to the second-nearest interlayer exchange j2'.
MLIP Studio unifies 60+ universal machine learning interatomic potentials in a free web platform for interactive atomistic simulations, benchmarking, and MLIP-accelerated DFT workflows.
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
Interfacial energetics computed with machine-learned potentials explain why Mn addition switches grain-boundary precipitates in Cu-Ni-Si alloys from irregular Ni2Si to film-shaped Mn6Ni16Si7.
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
A physics-informed autoencoder compresses 3D charge density into a 16x16x16x16 latent representation that, combined with MAGPIE descriptors, predicts bulk modulus, Young's modulus, shear modulus, formation energy, and Debye temperature with R2 values of 0.94, 0.88, 0.87, 0.96, and 0.89 on 6059 DFT-s
Nanostructure geometry on suspended van der Waals membranes provides deterministic control of multiaxial strain and bandgap profiles in 2D materials like Ga2Se2, with a two-component analytical model predicting shifts to within 12% error and extendable to other materials.
An agentic framework fusing large atomic and language models rediscovers 66 known superconductors and guides experimental verification of four new ones with transition temperatures from 2.5 K to 6.5 K.
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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