ALF is a new function derived from the ideal free energy in MDFT that quantifies local angular order of solvent molecules, providing complementary information to polarization and charge density.
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Thermal conductivity of superconducting MgB 2
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Experimental measurement of correlation-induced photoionization delays up to 430 as in argon around the Cooper-like minimum.
A thermodynamic analysis of magnetization data in specific Ni-Mn-Cu-Ga Heusler alloys identifies three types of magneto-structural transitions and computes a large (>=50 K) difference in Curie temperatures between austenite and martensite phases.
An upper bound on concurrence is derived for fixed local polarizations in two-qubit systems, saturated by pure states in some cases, and applied to show reduced maximal entanglement in polarized q qbar pairs from parity-violating Z decays.
Plasmon coupling in nanoparticle-microgel hybrids exhibits re-entrant behavior with NP loading, driven by colloidal stability and interparticle distance, yielding two distinct coupling regimes.
Charge disproportionation stabilizes the monoclinic semiconducting state in Fe₂PO₅ and enables its room-temperature d-wave altermagnetism.
RbSCN exhibits collective ferroelastic domain switching at T* < Tc when temperature-dependent critical pinning stress falls below applied stress, with pseudospin model calculations matching observed T*.
Reservoir engineering modifies the susceptibility of a weakly driven two-level medium to control transmission modulation and angular selectivity in electromagnetically induced gratings.
Nonlinear elasticity appears in InP nanocrystals at high optical fluence as sum- and difference-frequency generation in acoustic modes, correlated with oxidation and confirmed by time-resolved XRD.
A reduced Fokker-Planck model for octupole dynamics in Mn3Sn accurately reproduces switching behavior and computes ultra-low error probabilities in field-driven thermal switching.
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
Oxygen vacancies stabilize the ferroelectric orthorhombic phase o-III in small Hf0.5Zr0.5O2 nanoparticles via chemical strain and reduced depolarization fields.
Cr substitution induces hole doping and Hund's correlations in BaFe2As2, with superconductivity suppressed by local-moment competition instead of Fermi-surface evolution.
Pretrained UMA model reproduces chemisorbed S and O coverage under 15 eV O+ and O2+ bombardment on WS2 without fine-tuning; fine-tuning lowers energy MAE to 4.5e-3 eV/atom and force MAE to 0.076 eV/Å.
Composition changes in FeNiCoCrCu high-entropy alloys produce materials with Curie temperatures of 110 K and 420 K and an entropy change of 1.24 J/kgK under 1.6 T, supported by DFT and Monte Carlo modeling that links Cu content to magnetic dilution.
CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.
Extending the Haldane model to the dice lattice induces flat-band topological transitions at φ^c = π/6 and 5π/6, with flux-dependent Chern numbers and quantized Hall plateaus.
Theoretical computation of phase diagram, 1/3 magnetization plateau, residual entropy, and field-dependent magnetocaloric regimes for triangular spin-1/2 cluster with DM interaction.
MD and RMC simulations of liquid bismuth at 573 K produce PDF peaks at 3.25 Å and 6.55 Å plus PAD peaks near 53-58° and 85-90°, interpreted as evidence for deformed triangles and squares.
The paper reviews the importance of the depairing current density Jd as a fundamental boundary in superconductors comparable to Tc and Bc2, explains the pulsed-current measurement method, and discusses its use in interfacial superconducting systems.
A literature survey of supramolecular assembly at organic-semiconductor interfaces and its effects on transistors, LEDs, and photovoltaics, plus simulation challenges.
Comparative experimental notes on zero-field remanent magnetization behaviors in a superconductor and hard ferromagnets, with notes on possible implications for diamond anvil cell setups.
Review summarizing innovations in phase-change memory energy efficiency via material scaling and thermal confinement, with discussion of attojoule-scale theoretical limits constrained by parasitics.
Review summarizing how electron-phonon, electron-electron, and spin correlations in manganites affect energy conversion processes beyond single quasiparticle and rigid band pictures.
citing papers explorer
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The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
ALF is a new function derived from the ideal free energy in MDFT that quantifies local angular order of solvent molecules, providing complementary information to polarization and charge density.
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Thermodynamic Approach for Deciphering Magneto-Structural Phase Transitions: Proof of Concept in Heusler Alloys
A thermodynamic analysis of magnetization data in specific Ni-Mn-Cu-Ga Heusler alloys identifies three types of magneto-structural transitions and computes a large (>=50 K) difference in Curie temperatures between austenite and martensite phases.
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Polarization, Maximal Concurrence, and Pure States in High-Energy Collisions
An upper bound on concurrence is derived for fixed local polarizations in two-qubit systems, saturated by pure states in some cases, and applied to show reduced maximal entanglement in polarized q qbar pairs from parity-violating Z decays.
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Phase behavior of thermoresponsive colloids drives re-entrant plasmon coupling
Plasmon coupling in nanoparticle-microgel hybrids exhibits re-entrant behavior with NP loading, driven by colloidal stability and interparticle distance, yielding two distinct coupling regimes.
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Key Role of Charge Disproportionation in Monoclinic Semiconducting Fe$_2$PO$_5$, a Room-Temperature d-Wave Altermagnet Candidate
Charge disproportionation stabilizes the monoclinic semiconducting state in Fe₂PO₅ and enables its room-temperature d-wave altermagnetism.
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Ferroelastic domain wall motion and collective domain switching in RbSCN
RbSCN exhibits collective ferroelastic domain switching at T* < Tc when temperature-dependent critical pinning stress falls below applied stress, with pseudospin model calculations matching observed T*.
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Reservoir-controlled electromagnetically induced gratings in a weakly driven two-level medium
Reservoir engineering modifies the susceptibility of a weakly driven two-level medium to control transmission modulation and angular selectivity in electromagnetically induced gratings.
-
Nonlinear Elasticity at the Damage Threshold of Semiconductor Nanocrystals
Nonlinear elasticity appears in InP nanocrystals at high optical fluence as sum- and difference-frequency generation in acoustic modes, correlated with oxidation and confirmed by time-resolved XRD.
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Fokker--Planck framework for stochastic octupole moment dynamics in chiral antiferromagnet Mn3Sn
A reduced Fokker-Planck model for octupole dynamics in Mn3Sn accurately reproduces switching behavior and computes ultra-low error probabilities in field-driven thermal switching.
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Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
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Role of Oxygen Vacancies in Stabilizing the Orthorhombic Phases of Hf0.5Zr0.5O2 Nanoparticles
Oxygen vacancies stabilize the ferroelectric orthorhombic phase o-III in small Hf0.5Zr0.5O2 nanoparticles via chemical strain and reduced depolarization fields.
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Fine-Tuning a Universal Machine-Learned Interatomic Potential for Oxygen Plasma Interactions with WS$_2$
Pretrained UMA model reproduces chemisorbed S and O coverage under 15 eV O+ and O2+ bombardment on WS2 without fine-tuning; fine-tuning lowers energy MAE to 4.5e-3 eV/atom and force MAE to 0.076 eV/Å.
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Composition-Driven High-Entropy Alloys with Enhanced Magnetocaloric Properties
Composition changes in FeNiCoCrCu high-entropy alloys produce materials with Curie temperatures of 110 K and 420 K and an entropy change of 1.24 J/kgK under 1.6 T, supported by DFT and Monte Carlo modeling that links Cu content to magnetic dilution.
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Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.
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Extended Haldane Model in The Dice Lattice: Multiple Flat-Band-Induced topological Transitions Revealed
Extending the Haldane model to the dice lattice induces flat-band topological transitions at φ^c = π/6 and 5π/6, with flux-dependent Chern numbers and quantized Hall plateaus.
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Thermodynamic and magnetocaloric properties of a triangular spin-1/2 cluster with Dzyaloshinskii-Moriya interaction
Theoretical computation of phase diagram, 1/3 magnetization plateau, residual entropy, and field-dependent magnetocaloric regimes for triangular spin-1/2 cluster with DM interaction.
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The structure of a melt: The case of liquid bismuth
MD and RMC simulations of liquid bismuth at 573 K produce PDF peaks at 3.25 Å and 6.55 Å plus PAD peaks near 53-58° and 85-90°, interpreted as evidence for deformed triangles and squares.
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The interplay of interfaces, supramolecular assembly, and electronics in organic semiconductors
A literature survey of supramolecular assembly at organic-semiconductor interfaces and its effects on transistors, LEDs, and photovoltaics, plus simulation challenges.
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Notes on remanent magnetization measurements in superconductors and hard ferromagnets
Comparative experimental notes on zero-field remanent magnetization behaviors in a superconductor and hard ferromagnets, with notes on possible implications for diamond anvil cell setups.
-
Energy and Scaling Limits of Phase-Change Memory
Review summarizing innovations in phase-change memory energy efficiency via material scaling and thermal confinement, with discussion of attojoule-scale theoretical limits constrained by parasitics.
- First-principles study of the impact of As doping on the structural and electronic properties of MoS$_2$ monolayer