Carbon self-interstitial clusters in diamond become more stable with increasing size, with tetra-interstitial platelets especially favored, mono/di/penta/hexa introducing gap states while tri/tetra do not, and 3H identified as a neutral di-interstitial with possible link to TR12.
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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.
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.
Floquet engineering with periodic light fields induces odd-parity magnetism and tunable spin splitting in 2D collinear antiferromagnets.
citing papers explorer
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From Mono- to Hexa-Interstitials: Computational Insights into Carbon Defects in Diamond
Carbon self-interstitial clusters in diamond become more stable with increasing size, with tetra-interstitial platelets especially favored, mono/di/penta/hexa introducing gap states while tri/tetra do not, and 3H identified as a neutral di-interstitial with possible link to TR12.
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Strong electron correlations and ligand hybridization for altermagnetism
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.
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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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Light-induced Odd-parity Magnetism in Conventional Collinear Antiferromagnets
Floquet engineering with periodic light fields induces odd-parity magnetism and tunable spin splitting in 2D collinear antiferromagnets.