Cr2S3-2D is the first single-layer A-type antiferromagnet in which Néel vector switching is observed, enabled by a slight substrate-induced magnetic moment imbalance between its two Cr planes.
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Raman optical activity is observed in ferroaxial NiTiO3 and originates from the ferroaxial order even within the electric dipole approximation.
Strong correlations suppress spin splitting in MnF2 via band narrowing, enable it in MnTe through Mn 3d-Te 5p hybridization, and produce itinerant splitting without local moments in RuO2.
A new equivariant space group framework constructs magnetic Hamiltonians with explicit dependence on magnetic order orientation n, enabling analysis of dynamics-driven topological pumping and ab-initio modeling of real materials.
An end-to-end framework combining domain separation, lightweight ML potentials, and de novo in silico synthesis enables quantitative atomistic modeling of mesoporous metallosilicates that matches experimental densities, pair distribution functions, IR spectra, and hydroxyl densities.
Single-crystal neutron diffraction shows collinear ferromagnetic order with uniform moment length on Nd sites in Nd3Ru4Al12, revising the prior unequal-moment ortho-FM model.
A spin-polarized energy density method derived from spin-density functional theory decomposes total energies into atomic contributions and is implemented in VASP for applications to paramagnetic Fe and Ni-doped GaN.
Sulfur doping in few-layer graphene can preserve linear dispersion, open band gaps of 0.4 eV, induce flat bands at the Fermi level, and cause spin polarization depending on configuration and layer count.
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An experimentally validated end-to-end framework for operando modeling of intrinsically complex metallosilicates
An end-to-end framework combining domain separation, lightweight ML potentials, and de novo in silico synthesis enables quantitative atomistic modeling of mesoporous metallosilicates that matches experimental densities, pair distribution functions, IR spectra, and hydroxyl densities.
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Engineering few-layer graphene by S-doping: from sustaining linear dispersion to flat bands
Sulfur doping in few-layer graphene can preserve linear dispersion, open band gaps of 0.4 eV, induce flat bands at the Fermi level, and cause spin polarization depending on configuration and layer count.