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Di-Xing Ni

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Open access Sep 2026

Rational design of a tunnel-monoclinic intergrowth cathode based on surface energy chemistry modulation for sodium-ion batteries

The tunnel-type oxide cathode material Na0.44MnO2 (NMO) and the sodium-based ferricyanide NaxMn[Fe(CN)6]1−δ·nH2O (FMHCF) are considered among the most promising cathode materials for sodium-ion batteries. However, the poor structural stability of FMHCF and the low sodium content in the NMO cathode limit their practical...

Han-Xiao Liu, Di-Xing Ni, Ling-Yi Kong et al. · 0 citations
Preprint Sep 2026

Extreme-Scale Linear-Scaling Kohn-Sham DFT at 100 Million Atoms: Bridging Quantum Simulations and Experiments

Kohn-Sham density functional theory (DFT) remains the workhorse of ab initio materials simulation, yet cubic computational and quadratic memory scaling have confined calculations to a few hundred to thousands of atoms, spanning only nanometers, far below experimentally relevant length scales. We introduce XLSDFT, a lin...

Qi-Men Xu, Yu Zhang, Di-Xing Ni et al. · 0 citations

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