MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Pressure increases the collinear AFM Neel temperature in NiBr2 to 100 K at 3 GPa while suppressing helimagnetic order above 0.8 GPa, with ab initio calculations attributing this to the second-nearest interlayer exchange j2'.
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
Synthesis and characterization of bulk type-II superconductivity in three new M Pb4-x Bix compounds (M=Au, Pd, Rh) with Tc of 4.9 K, 4.2 K and 3.4 K in the PtPb3Bi structure type.
Presents a Moreau-Yosida regularized inversion framework in periodic Sobolev spaces to recover Kohn-Sham exchange-correlation potentials via proximal mapping and limiting procedure.
Phonon instabilities in 1T-VSe2 drive multiple CDW intermediates that converge via iterative relaxations to the same stable 2√3×4 ground-state structure.
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.
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
Monolayer CrC2N4 exhibits a direct band gap at K/K' valleys with 51.9 meV valence-band spin splitting from SOC and strain-tunable gap and optical response from 1.987 to 1.421 eV.
Py/BTO/LSMO heterostructures enable room-temperature voltage tuning of anomalous Hall effect via ferroelectric polarization coupling to interfacial magnetism, achieving 93% modulation and Rashba splitting per DFT.
First-principles calculations show robust charge properties but tunable spin Berry curvature, spin Hall conductivity, and magnon excitations in strained CrSiSe3 monolayer under electric fields up to 0.3 V/Å.
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
Pressure up to 15.6 GPa collapses the bandgap in 2H-MoTe2 into a semimetallic state, replacing variable-range hopping with weak localization and antilocalization while a phenomenological model unifies the magnetoresistance across regimes.
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
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.
N-GDY with dispersed Li/Na/K/Ca dopants achieves 9.15-13.08 wt% intrinsic H2 capacity with reversible near-ambient adsorption per DFT, AIMD and Langmuir modeling.
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
Atomically thin BiTe exhibits high third-order nonlinear susceptibility that enables proposed all-photonic isolators, converters, and logic gates.
Semi-empirical analytical expressions for energy and EOS of polycrystalline solids are proposed and shown to match DFT results for many compounds up to 300 GPa at accuracy comparable to Birch-Murnaghan.
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.
Ab initio calculations on C136 schwarzite find spin-polarized distortion lowers energy by 0.213 eV/cell with retained high N(EF) ~42.85 states/eV/cell and magnetization 10.63 muB/cell.
citing papers explorer
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Observation of Flat Bands in Type-II Weyl Semimetal TaRhTe$_{4}$
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
-
New Superconductors in the PtPb$_3$Bi Structure Type
Synthesis and characterization of bulk type-II superconductivity in three new M Pb4-x Bix compounds (M=Au, Pd, Rh) with Tc of 4.9 K, 4.2 K and 3.4 K in the PtPb3Bi structure type.
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Moreau-Yosida-based Kohn-Sham Inversion for Periodic Systems
Presents a Moreau-Yosida regularized inversion framework in periodic Sobolev spaces to recover Kohn-Sham exchange-correlation potentials via proximal mapping and limiting procedure.
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Multiple Softening Q-vectors Driving a Cascade of CDW Phases in $\mathrm{1T-VSe}_{2}$
Phonon instabilities in 1T-VSe2 drive multiple CDW intermediates that converge via iterative relaxations to the same stable 2√3×4 ground-state structure.
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Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery
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.
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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Supercell formation in epitaxial rare-earth ditelluride thin films
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
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Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications
Monolayer CrC2N4 exhibits a direct band gap at K/K' valleys with 51.9 meV valence-band spin splitting from SOC and strain-tunable gap and optical response from 1.987 to 1.421 eV.
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Room-Temperature Electric-Field Control of Anomalous Hall Effect in Py/BTO/LSMO Heterostructures
Py/BTO/LSMO heterostructures enable room-temperature voltage tuning of anomalous Hall effect via ferroelectric polarization coupling to interfacial magnetism, achieving 93% modulation and Rashba splitting per DFT.
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Spin Response Properties in Electronically Robust Ferromagnetic Strained $\text{CrSiSe}_3$ Monolayer under External Electric Fields
First-principles calculations show robust charge properties but tunable spin Berry curvature, spin Hall conductivity, and magnon excitations in strained CrSiSe3 monolayer under electric fields up to 0.3 V/Å.
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Pressure-Tuned Competing Electronic States in Layered Tellurides
Pressure up to 15.6 GPa collapses the bandgap in 2H-MoTe2 into a semimetallic state, replacing variable-range hopping with weak localization and antilocalization while a phenomenological model unifies the magnetoresistance across regimes.
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Stability and superstructural ordering of alkali-triel-pnictide clathrates A$_8$T$_{27}$Pn$_{19}$
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
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Hydrogen trapping and interfacial decohesion at the {\alpha}-Al2O3(0001)/Fe(110) interface
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.
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Effect of Vacancies on Hydrogen Mobility and Trapping in Elemental Fe and Cr: A DFT and kMC Study
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.
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N-Graphdiyne as a Tunable Platform for Stabilizing Light Metals toward High-Capacity Reversible Hydrogen Storage
N-GDY with dispersed Li/Na/K/Ca dopants achieves 9.15-13.08 wt% intrinsic H2 capacity with reversible near-ambient adsorption per DFT, AIMD and Langmuir modeling.
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From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
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Atomically-Thin Tsumoite (BiTe) based All-Photonic-Isolator, Information Converter, and Logic-Gate
Atomically thin BiTe exhibits high third-order nonlinear susceptibility that enables proposed all-photonic isolators, converters, and logic gates.
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General expression for the energy and the equation of state for polycrystalline solids
Semi-empirical analytical expressions for energy and EOS of polycrystalline solids are proposed and shown to match DFT results for many compounds up to 300 GPa at accuracy comparable to Birch-Murnaghan.
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Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.
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Ab initio evidence for a framework-preserving spin-polarized high-DOS state in D-type carbon schwarzite C136
Ab initio calculations on C136 schwarzite find spin-polarized distortion lowers energy by 0.213 eV/cell with retained high N(EF) ~42.85 states/eV/cell and magnetization 10.63 muB/cell.