Topic
Using theory and numerical simulation to predict and explain the structure and properties of materials before or without lab synthesis.
UChicago PME researchers published a framework in Physical Review Letters that models the full optical cycle of spin defects, including internal conversion. In a silicon carbide divacancy it found a substantial, previously overlooked contribution to the triplet lifetime.
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Joint denoising of Bader charges and atomic DOS with crystal structures raised target-hit rates over a structure-only baseline in most conditions. Controls with corrupted and dummy inputs show the gain needs accurate descriptors.
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Imre, Haidegger, Kraushofer and colleagues report that a new Python/JAX tensor-LEED implementation cuts computing time by more than an order of magnitude. A parameter tree skips redundant evaluations, and the code exposes gradients of the R factor.
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Fang and colleagues pair Marcus electron-transfer theory with constrained DFT to score how well the SEI resists electrolyte decomposition. Idealized graphite tests show the added term can reverse coupling-only rankings; the authors call it a proof of concept.
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Grandel, Benner and George cut phonon errors across 53 materials by fine-tuning a pre-trained interatomic potential on as few as 10 structures each. Models with equal phonon accuracy still disagreed on instabilities, so the energy surface needs its own check.
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Dehghani and colleagues tuned Hubbard parameters in DFT+U calculations and found effective mass governs phonon-limited electron mobility in GaAs, InAs and InSb. That gives modellers a route to mobility estimates that avoids computationally demanding GW calculations.
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Texas A&M simulations show that ions inside a zinc-based metal-organic framework make it easier for electrons to move through the material. The coupling matters for adaptive, neuron-like analog hardware, but the study maps a mechanism in one material and builds no device.
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Jilin and Zhejiang physicists say scandium's 3d electrons explain why the predicted hydride LaSc2H24 should superconduct at 43 degrees Celsius. The account points hydride searches toward partly filled 3d orbitals, though the compound would still need 167 GPa of pressure.
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