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Every paper Pith has read. Search by title, abstract, or pith.
3305 papers in cond-mat.mtrl-sci · page 28
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Spectrum match confirms Eu-N9 plane model in SiAlON phosphor
Micro-environment of the Eu interstitial in $\beta$-SiAlON:Eu$^{2+}$ green phosphor
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Equilibrium vacancy concentration fixes screening reference for CaMnO3
Oxygen vacancies beyond the dilute limit in doped CaMnO3 perovskites and implications for screening materials in thermochemical applications
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One parameter controls thermodynamics and dynamics of dislocation loops
Thermodynamics and dynamics of non-compact prismatic dislocation loops simulated using a machine-learning model
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ML model predicts BCC phases in cobalt-free alloys at 84% accuracy
Data-driven body-centered cubic phase prediction in cobalt free high-entropy alloys
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Giant Hall conductivity from Weyl points in RGaGe semimetals
Rare-Earth-Tuned Evolution from d- to f-Orbital Dominance and Giant Anomalous Hall Effect in Topological RGaGe (R = Ce, Pr, Nd) Semimetals
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Two-step laser demagnetization reveals 2D magnetism in MAX phase
Laser-induced demagnetization in a MAX phase (Cr0.5Mn0.5)2GaC
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MAX phase shows two-step laser demagnetization lasting 100 ps
Laser-induced demagnetization in a MAX phase (Cr0.5Mn0.5)2GaC
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QT-Net infers atomic properties to improve molecular predictions
QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space
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Protocol yields inertial and damping constants for PbTiO3
Effective dynamic constants for nonequilibrium third-principles simulations
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Curved hBN boosts quantum emitter coherence at room temperature
Strain-Enhanced Coherence in Curved hBN Quantum Emitters
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Curved hBN raises quantum emitter coherence at room temperature
Strain-Enhanced Coherence in Curved hBN Quantum Emitters
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Anode-free Li/Cu batteries sit 5% from saddle-node instability threshold
Saddle-node bifurcation in interfacial morphology selects battery degradation phase
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Battery anodes show universal parabolic interphase loss in three chemistries
Parabolic-growth universality and its nucleation-driven breakdown across lithium-battery anode chemistries
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Local segregation lowers alloy energy by offsetting atomic strains
Non-homogeneous structure of complex concentrated alloys: Effect of intrinsic strain
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Host cation identity sets ytterbium charge states in fluoride crystals
Ytterbium charge state and stabilization in the Ba(Ca)F$_2$ host by electron paramagnetic resonance and infrared photoluminescence
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Magnetization and chirality leave excited-state lifetimes unchanged
Chiral Porphyrin Monolayers on Ferromagnetic Thin Films: Ultrafast Spectroscopy of Hybrid Interfaces
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Enforcing crystal symmetries in latent models yields realistic structures
Generating Symmetric Materials using Latent Flow Matching
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High-concentration lithium electrolytes couple coordination to mesoscale clusters
A molecular perspective on coordination, screening, and emergent length scales in lithium electrolytes
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Carbene molecule in crystal forms single spin-photon interface
A Single-Molecule Spin-Photon Interface
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Temperature gradients drive orbital currents in TMD monolayers
Orbital and Spin Nernst Effects in Monolayers of Transition Metal Dichalcogenides
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Planar lattices achieve arbitrarily high Ising Tc
Families of planar lattices with arbitrarily high $T_{\rm c}$ for the ferromagnetic Ising model
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Janus monolayers host valley-specific spin textures
Valley-contrasting Spin Textures in Janus Metal Phosphochalcogenides
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Forward-backward boundary forms line of exceptional points in Hermitian media
Propagation Maps, Maradona Exceptional Points, and Pele Singularities in Anisotropic, Tellegen, Chiral, Moving-Medium, Omega and Other Isotropy-Broken Materials
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Polarizable QM/MM reaches QM accuracy in periodic systems
Polarizable Embedding QM/MM for Periodic Systems
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Shorter Fe-Fe bonds raise Curie temperature in Fe3GaTe2
Magnetic structure in the two-dimensional van der Waals ferromagnet Fe$_3$GaTe$_2$
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Wafer integration of three 2D devices decides next computing decade
Emerging 2D Materials for Beyond von Neumann Computing: A Perspective
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Sliding tunes MXene heterostructures into quantum anomalous Hall phase
Giant Rashba Splitting and Enhanced Nonlinear Berry-Phase Responses in Sliding-Tunable vdW MXene Heterostructures
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Nitrogen forms N₂ molecules in implanted β-Ga₂O₃
Molecular Nitrogen Formation in Nitrogen-Implanted (100) $\beta-Ga_2O_3$ Revealed by Temperature-Dependent $N$ $K$-edge XANES
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ABC stacking maximizes ZT in Sc2Si2Te6
Stacking-dependent thermoelectric transport in layered Sc_2Si_2Te_6 from first principles
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ECCI workflow maps mixed dislocation types in olivine boundaries
Characterizing Dislocation Substructures in Creep-Deformed Olivine Using Electron Channeling Contrast Imaging
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ECCI workflow reveals mixed dislocations in olivine subgrain boundaries
Characterizing Dislocation Substructures in Creep-Deformed Olivine Using Electron Channeling Contrast Imaging
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Fine-tuned model screens alloys at 0.15 eV error
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
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Cu(100) EFG varies linearly with temperature from ionic relaxation
First-Principles Study of the Temperature Dependence of Structural, Electronic, and Hyperfine Properties of the Cu(100) Surface
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Stark spectra keep 3:1 peak spacing ratio as field rises
Universal 3:1 Scaling of Quantum-Confined Stark Spectra Revealed by a Three-Dimensional Profile
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SiNx layer boosts diamond/GaN band offsets by 0.42 eV
Band alignment of grafted diamond/GaN p-n heterojunctions interfaced with ALD Al2O3 and SiNx/Al2O3
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Lattice stability outweighs stoichiometry for Fe catalyst band gaps
Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems
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Diamond surface phonons stable within 1.6% over 10-300 K
Angle-Resolved Cryogenic Brillouin-Mandelstam Spectroscopy of Surface and Bulk Acoustic Phonons in Diamond
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Exact Laguerre wavefunctions solve varying-mass quantum wire
Impact of the non-canonical approach to the exact solution of the ideal one-dimensional electron gas confined with an anisotropic quantum wire of oscillator-shaped profile
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MLIP representation alignment improves crystal generator stability
CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models
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Wannier modes localize vibrations to quantify bond strengths in solids
Bond strengths in solids computed from a Wannier-type construction of local vibrational modes
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Structural change shifts Curie temperature by 50 K in Heusler alloys
Thermodynamic Approach for Deciphering Magneto-Structural Phase Transitions: Proof of Concept in Heusler Alloys
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Screening identifies 45 stable high-entropy MBenes for CO2 reduction
Multi-Fidelity Computational Screening of High-Entropy MBenes for CO$_2$ Electroreduction
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Detection method defines measured dephasing in 2D spectra
Detection Defines Dephasing in Two-Dimensional Electronic Spectroscopy of Materials: Coherent Field Emission versus Incoherent Population Observables
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Injection and shift currents unify via one quantum-geometric dipole
Emergent Quantum-Geometric Equivalence of Injection and Shift Currents
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Quantum geometry equates injection and shift currents
Emergent Quantum-Geometric Equivalence of Injection and Shift Currents
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Steels solidify via an intermediate superite phase
The superite phase and phase transition inducing multiscale solidification microstructures and segregations in steels
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Alchemical staging order changes water chemical potential in salt water
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
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Staggered phonon chirality couples to Néel order
Antiferro-Chiral Phonons in $\mathcal{P}\mathcal{T}$-Symmetric Antiferromagnets
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PT-symmetric antiferromagnets support phonons with staggered angular momentum
Antiferro-Chiral Phonons in $\mathcal{P}\mathcal{T}$-Symmetric Antiferromagnets
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Neural operators transfer information across material scales
Multiscale modeling of materials and neural operators