Mixed Y-Ca superhydrides exhibit metal disorder and superconducting Tc up to 170 K at high pressure according to DFT and Eliashberg calculations.
From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method.Phys
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A machine-learning model trained on DFT data predicts bond lengths from local coordination to screen 1.175 million transition-metal oxides and fluorides for low volume change upon ion intercalation.
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Metal Atom (Dis)Order and Superconductivity in YCaH$_{n}$ ($n=8-20$) High-Pressure Superhydrides
Mixed Y-Ca superhydrides exhibit metal disorder and superconducting Tc up to 170 K at high pressure according to DFT and Eliashberg calculations.
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High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
A machine-learning model trained on DFT data predicts bond lengths from local coordination to screen 1.175 million transition-metal oxides and fluorides for low volume change upon ion intercalation.