Spontaneous formation of filled-shell CsI-Xenon solid solutions under high temperature and high pressure

Prediction of the Rb-Si compounds under high pressure

Design and modulation of two-dimensional Dirac materials in beryllium/ boron-based binary monolayers

Investigation of the microstructure and electronic features for Ce³⁺-doped YAG crystal: A first-principle study

Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters

Unraveling surface functionalization of Cr₂B₂T₂ (T = OH, O, Cl, H) MBene by first-principles calculations

Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters

The unconventionally stoichiometric compounds in the Na–K system at high pressures

Theoretical insights into the crystal and fundamental properties of MgAl9Zn compound: First-Principles calculations

XANES Study on Lithium Polysulfide Solids: A First-Principles Study