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.
Reservoir engineering modifies the susceptibility of a weakly driven two-level medium to control transmission modulation and angular selectivity in electromagnetically induced gratings.
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.
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.
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.
DFT study reports that As substitution and interstitial doping in MoS2 monolayer introduce midgap defect states and shift the Fermi level to produce p-type or n-type character depending on site.
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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Effect of electron correlations on attosecond photoionization delays in the vicinity of the Cooper minima of argon
Experimental measurement of correlation-induced photoionization delays up to 430 as in argon around the Cooper-like minimum.
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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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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.
-
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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Hole doping and electronic correlations in Cr-substituted BaFe$_{2}$As$_{2}$
Cr substitution induces hole doping and Hund's correlations in BaFe2As2, with superconductivity suppressed by local-moment competition instead of Fermi-surface evolution.
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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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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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Evaluating Superconductors through Current Induced Depairing
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.
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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.
-
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.
-
First-principles study of the impact of As doping on the structural and electronic properties of MoS$_2$ monolayer
DFT study reports that As substitution and interstitial doping in MoS2 monolayer introduce midgap defect states and shift the Fermi level to produce p-type or n-type character depending on site.
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Elementary Steps of Energy Conversion in Strongly Correlated Systems: Beyond Single Quasiparticles and Rigid Bands
Review summarizing how electron-phonon, electron-electron, and spin correlations in manganites affect energy conversion processes beyond single quasiparticle and rigid band pictures.