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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Special points for Brillouin -zone integrations,
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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.
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