First-principles calculations, High pressure, Nonlinear optical material
A15 structure, Phase diagram, Superconductor, Ab initio calculations and High pressure
Perovskite, High pressure, Phase transition
High energy density material, ab initio calculation, XeN14, Electronic band structure, Density of states
First-principles calculations, High pressure, HeK2S
First Coordination Sphere, Single Atom Catalysts, Aprotic Li-O2 Batteries, DFT
