Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.
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Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
SbTlO3 is a non-van der Waals 2D topological insulator with 229 meV SOC splitting and band inversion, verified by topological invariants and edge states; Pb substitution places the feature at the Fermi level.
Relativistic altermagnets exhibit mixed g-, d-, and p-wave spin-momentum locking with symmetry-protected nodal planes and accidental nodal surfaces depending on Néel vector orientation.
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.
CsCr3Sb5's 4x1 CDW state features antiferromagnetic Cr dimers whose fluctuations may mediate superconductivity.
BaCd2P2 exhibits photoconductive properties and defect tolerance comparable to GaAs despite low-purity synthesis, supported by lifetime measurements and first-principles defect calculations.
ML model using ideal entropy plus simulation features (energy above hull, heat capacity change, icosahedral fraction) predicts metallic glass critical cooling rates with R²=0.78 in leave-one-chemical-system-out cross-validation on 34 alloys.
DFT and atomistic spin dynamics calculations predict that 1T-CrSI, 1H-CrSeI, and 1H-CrSI Janus monolayers are ferromagnets with perpendicular magnetic anisotropy and Curie temperatures of 210-410 K.
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
Thin CrSBr on gold shows ferromagnetic interlayer coupling stabilized by electron transfer from the substrate, confirmed by direct magnetic imaging and supported by DFT and spectroscopy.
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.
DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.
ML-potential MD simulations of sodium disilicate, tetrasilicate and hexasilicate melts show sodium hopping via bimodal van Hove functions and strongest non-Gaussian parameter for oxygen atoms.
Polar distortions induced by surface symmetry breaking or electric fields substantially modify the anomalous Hall conductivity in alpha-MnTe.
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
Hydrogen trapping at the α-Al2O3(0001)/Fe(110) interface is concentration-dependent and reduces cleavage energy until it becomes negative at high concentrations, predicting spontaneous decohesion.
DFT-kMC simulations find that vacancies trap hydrogen more strongly in Cr than Fe, reducing mobility and raising activation energy with a more pronounced effect in Cr.
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.
Quantification of vdW gap trade-offs in 2D transistors reveals scaling limits for insulators and contacts, with zipper-like interfaces proposed to remove the gap.
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BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics
BaCd2P2 exhibits photoconductive properties and defect tolerance comparable to GaAs despite low-purity synthesis, supported by lifetime measurements and first-principles defect calculations.
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Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
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Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.
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Device-scaling constraints imposed by the van der Waals gap formed in two-dimensional materials
Quantification of vdW gap trade-offs in 2D transistors reveals scaling limits for insulators and contacts, with zipper-like interfaces proposed to remove the gap.