Materials Science
Techniques, synthesis, characterization, structure. Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
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First rigorous justification of time‑dependent density functional theory with Coulomb interactions and a fixed‑point construction of the…
· “The inverse problem of time-dependent density functional theory on the torus”
Proven for Coulomb-interacting electrons, it gives Kohn-Sham theory its first rigorous continuum foundation.
· “Time-Dependent Density Functional Theory with Coulomb Interactions”
A microscopic dipole-lattice derivation fixes the stress tensor; in amorphous solids the transverse part matches the liquid result.
· “The electromagnetic stress tensor in cubic crystals and amorphous solids”
Enforcing ∇·B_xc = 0 violates spin-rotation symmetry and introduces eV-scale artefacts.
· “No source-free exchange-correlation magnetic fields in non-collinear spin DFT”
By fixing previous master-equation errors, cascaded quantum systems achieve a regime-independent 16-fold storage boost over reciprocal…
· “Cascade-induced high-performance nonreciprocal quantum batteries”
SpinGraph generates symmetry-distinct magnetic configurations under spin space groups, demonstrated on CrI3 with 396 structures recovering…
A sampled Krylov basis in the N+1 and N-1 sectors shrinks the Hilbert space by three to four orders of magnitude at L=12.
Even a 3% density of local impurities can create Chern phases via vorticity of bound states
Open-boundary susceptibility grows linearly with size, a topological effect that periodic-boundary formulas miss.
· “Divergent Orbital Diamagnetism from Chiral Edge States in Chern Insulators”
New functional bn-r²SCAN brings band-gap errors close to expensive LAK while keeping lattice-constant errors near cheap r²SCAN.
· “Balanced and broadly-normed meta-generalized gradient approximation”
A parity theorem maps layer-compensated spin textures onto observable spin splittings, enabling bulk spectroscopy of the order parameter
· “Probing Antialtermagnetism via Orbital-Field-Induced Spin Splitting”
Neutron diffraction finds rival magnetic exchanges nearly cancel in MnFe, so either trigger flips its ground state.
Twist stiffness and sliding friction obey different scalings, so one cannot be predicted from the other
· “Edge-Dominated Twist Mechanics at van der Waals Interfaces”
A prepared-supercell approach captures anharmonic heat capacity beyond quasi-harmonic approximation, validated against thermodynamic…
· “Zirconium Carbide as a High-Temperature Benchmark for the Beyond Quasi-Harmonic Method”
Plasmon-matched LED pulses push VOCs off the film; the differential readout holds as the baseline drifts.
· “Dynamic Sensing via Photomodulated Gas Desorption in Plasmonic Nanoparticle Chemiresistors”
Cr and Ta increase H binding by up to 0.4 eV and raise migration barriers, explaining high-temperature tritium trapping.
A sine law connects the splitting to strain and well width; aim for the antinodes, not the nodes.
First-principles study shows that superexchange and direct exchange compete across the Mott transition in 2D FeX₂ monolayers, explaining…
A large-angle twist (27.8°) in a buckled honeycomb bilayer produces a metallic phase with a C₃-symmetric kagome electronic pattern.
· “Decorated electronic kagome lattice in twisted bilayer germanene”
On indium oxide, the same molecule that survives 250 °C with a copper or cobalt center falls apart without one.
· “The absence of a central metal ion destabilizes phthalocyanine on In₂O₃(111)”
All four thicknesses beat bulk SnS from 300 to 600 K, making thickness a tuning knob for cheap thermoelectrics.
· “Study on Thickness and Temperature Dependence of Thermoelectric Properties in SnS Nanofilms”
NV center magnetometry tracks the Curie temperature up to 20 GPa, predicting a quantum critical point at high pressure
Structure and diffusion collapse onto smooth-disk curves once each rough particle gets a computable effective size.
· “Effective particle size governs structure and dynamics in rough hard-particle fluids”
Inelastic neutron scattering reveals a twelve-lobed angular pattern of magnon splitting, confirming g-wave symmetry.
188 nanosheets match planar pMOSFETs in dielectric trap density when the gate stack is identical.
Pulse-burst experiments reveal that the same number of photons drives mixed-halide perovskites into different states depending on…
· “Pulse-Burst Excitation Reveals Time-Dose Reciprocity Breakdown in Mixed-Halide Perovskites”
GdAlGe polymorph grown on Ge(111) is ferromagnetic up to five monolayers with TC = 23 K.
· “Polymorph Engineering of the Layered Rare-Earth Magnet GdAlGe”
Even as bandgaps tune smoothly, random chalcogen substitution creates barriers or traps that kill carrier diffusion.
· “The Hidden Cost of Alloying: Disorder-Driven Transport Collapse in TMDs”
Zero-field hysteresis and 1/5 and 1/3 plateaus expose a partially compensated magnetic ground state.
· “Magnetic phases of Kondo lattice materials Ce₅RhGe₂ and Ce₅IrGe₂”
Force and spectroscopy measurements rule out a hundred-fold change predicted by an alternative electrodynamic theory.
· “Thomas-Fermi screening of electrostatic fields in a type-I superconductor”
Bent electron paths no longer blur momentum maps: Bi2Se3 bands recover zero-field sharpness up to 10 mT.
· “High-resolution angle-resolved photoemission spectroscopy with tunable magnetic field”
Coherent phonons in monolayer MnPSe₃ continuously select between pure spin and spin-polarized currents at the same resonance.
Simple setup reveals exponential cooling at ~79,000 K/s for in-situ STEM experiments.
· “Thermal response of an in-situ STEM MEMS chip under rapid pulse heating”
Review finds missing fatigue crack growth and impact toughness data, showing qualification cannot rely on slow strain rate tests alone.
A force-microscope tip transfers single copper atoms onto a surface, building shapes that lateral nudging cannot.
Without human prompting, MLIP Detective finds a systematic adsorption anomaly and a spurious desorption barrier, then traces both to…
A 25 nm oxide layer prevents Pd and Pt from reacting with Si, enabling study of intrinsic phase evolution.
The apparent 610 cm⁻¹ gap spans two separate pairs, so it measures no single Coulomb coupling.
Relaxation-renormalized ratio cancels oscillatory confinement and pairs chiral with non-chiral channels, explaining why higher-order…
· “The First Magic Angle Beyond the Chiral Limit in Twisted Bilayer Graphene”
A workflow manager generates, checks, resumes, and traces every EMsoft calculation in a multi-stage parameter study.
· “EBSDmagus: Managing Multi-Stage Dynamical Electron Backscatter Diffraction Simulations”
n-Type (Zr-rich) nanoparticles donate electrons to CO, weakening its bond—a route to catalyst design
Density-functional simulations show 24 wrinkled Janus structures follow one linear law, a ready design rule for flexible devices.
· “Flexoelectric Polarization in Wrinkled Janus Transition-Metal Dichalcogenide Monolayers”
Photoexcited carriers collapse the switching barrier in LaN, pointing the way to low-voltage ferroelectric memory.
· “Light-facilitated ferroelectric switching in wurtzite crystals”
A field-induced distortion should make a pyrochlore magnet host protected zero-frequency modes and a T-squared heat law.
· “Kane-Lubensky phonons in Maxwell lattice frustrated Mott insulators”
Computer calculations for 27 metals show body-centered cubic groups IV and V compress fastest, changing the textbook trend.
· “Pressure Evolution of Atomic Volume Systematics in Transition Metals”
Quantum Fisher Information extracted from resonant X-ray scattering reveals record entanglement depth in a solid, validated by Hubbard…
· “Observation of multipartite spin entanglement in a cuprate chain”
Short-lived oxygen vacancies cut diffusion barriers from 2.9 eV to 0.4 eV, explaining fast 2D oxide growth.
· “Atomistic modeling of molecular beam epitaxy growth of SrTiO3 and Sr2TiO4 thin films”
Single model returns displacement fields and frequencies 1,000x faster than finite-element analysis.
· “Learning Metamaterial Eigenmodes with Wavelet-Encoded Fourier Neural Operators”
AC and DC responses scale with qω and q²ω, and are tunable by wave vector, opening a new route to orbitronics.
Selective one-, two-, and four-phonon peaks of the Cu-O bond-stretching mode in La2CuO4 point to anomalous electron-lattice coupling…
· “Selective coupling of high-order phonons in La2-xSrxCuO4”
Replaces unreliable Mott-Schottky analysis for organic solar cells and LEDs.
Semiclassical nonlinear response offers a new electrical signature of compensated skyrmions without SOC.
· “Nonlinear Topological Orbital Responses of Antiferromagnetic Skyrmions”
ARPES reveals equally spaced quantum states from a trapped multilayer stack, offering a simple route to study confinement in layered…
Temperature-cycling ARPES shows the lost state returns near 160 K, tracking the resistivity hysteresis and marking the C-CDW phase.
· “Hysteretic Coherence Collapse Across the First Order CDW Transition in 1T-TaS2”
Simulations trace the heat-driven second-harmonic gain to phonon-induced energy shifts among specific electronic states.
Critical fields rise with Al content; intervalley transfer drives negative differential resistance. Data guide RF device design.
Intra-triplet population transfer reaches 64% of the radiative rate, setting a material-design target for indistinguishable photon sources.
· “Exciton Coherence in CsPbBr3 Nanocrystals is Bounded by Phonon-Mediated Bright-Triplet Relaxation”
Behind the numbers: 32 well-chosen oracle queries match a 300-query full-feedback control in materials discovery.
MAS makes 99.9% of NV centers participate, enabling up to 411-fold 13C signal enhancement at room temperature.
Raman spectra reveal a first-order transition with a new mode and sign-changing Fano asymmetry that leave in-plane antiferromagnetism…
· “Raman signatures of a non-reciprocal magnetic phase transition in Ca₂RuO₄”
A magnetic symmetry shift in the MOF kills its spin-splitting response, offering a route to switchable molecular spintronics.
Moiré averaging makes three of four stacks trivial, yet all show a light-helicity Hall response.
· “Magneto-spin-orbit graphene: Chern topology and photoinduced Hall response”
Castable and cheap, it resists coarsening at 1400 °C and beats commercial refractory alloys on strength per dollar.
· “A Novel Nb-Based Eutectic Superalloy with Exceptional Ultrahigh-Temperature Mechanical Properties”
A joint repair recovers a reliability spectrum where worst-case reorders the mean ranking across eight models
Backbones from P3HT to N2200 all show near-flat linewidths with temperature; the detector sets absolute width.
Terahertz spectra reveal crossover from bound polarization to short-range ion motion in AgI-doped phosphate glass.
· “Revealing the origin of ionic conduction in silver-iodide-doped silver phosphate glass”
A stochastic simulation splits the VO2 transition into two steps, with fluctuating atoms melting the last distortion.
· “Electronic correlations and fluctuating lattice distortions in vanadium dioxide”
Sub-regular solution models and DFT enable high-throughput screening of nine-element refractory alloy space without higher-order…
· “First-principles-based Prediction of Phase Fields: Part I. Binary and Ternary Refractory Alloys”
Transport, magnetic, and heat-capacity measurements confirm Tc in a crystal grown with intrinsic lattice mismatch.
· “Discovery of Superconductivity in a Bulk Moire Superlattice Material”
Two solution-phase routes achieve ~90% NV⁻ fraction while retaining ~700 µs spin relaxation, ideally suited for nanoscale relaxometry.
· “Solution-phase fluorination of nanodiamond: near-surface NV^- activation and spin relaxation”
Quantum oscillations prove the Fermi surface stays fixed; thickness changes only scattering, yielding extreme magnetoresistance at 14 T.
Nine machine learning models compared on 147 samples; K-Nearest Neighbors tops accuracy for electromagnetic interference performance.
The beta-(AlGa)2O3/Ga2O3 MODFET achieves the highest voltage for its class, promising multi‑kV power switching.
· “β-(Al_(0.19) Ga_(0.81))₂ O₃/Ga₂ O₃ Modulation-Doped Field-Effect Transistors with > 6 kV Breakdown”
Below the magnon threshold, the self-energy shifts QPI ridges; above it, the intensity redistributes.
· “Signatures of spin-wave dynamics in quasiparticle interference”
NbMn6Ge6 is antiferromagnetic; NbMn6Ge5 and NbMn6Ge4 are ferromagnetic, with computed phonon stability and electronic structure.
Machine-learned molecular dynamics finds a distal water-splitting route that is faster and more stable on Sc2O3, Y2O3, and Lu2O3 surfaces.
· “Barrierless Water Dissociation on Rare-Earth Sesquioxide Surfaces from First Principles”
DFT+U puts B segregation at -1.59 eV and Zr at -0.77 eV, explaining how 0.1% Zr still seeds local ZrB2.
· “First Principles Thermodynamics of Zr B Segregation at Grain Boundaries in Recycled Nd2Fe14B”
Two coupled mechanisms restore confined slip and enable partial dislocation activity, defying conventional size-strength scaling.
Electrostatic doping of a selected band edge reverses magnetic anisotropy, driving topological phase transitions without a magnetic field.
· “Purely Electric-Field Control of Topological Magnetism in Two-Dimensional Magnets”
Atomisic simulations and electron microscopy reveal how paired partials enable twinning and phase transformations.
· “Zonal dislocations in Laves phases: A coupled synchro-shear slip mechanism”
