Metal‐to‐Semiconductor Transition and Electronic Dimensionality Reduction of Ca₂N Electride under Pressure

Li₂B₁₂ and Li₃B₁₂: Prediction of the Smallest Tubular and Cage‐like Boron Structures

Direct-Gap Semiconducting Tri-layer Silicene With 29% Photovoltaic Efficiency

Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure

New insight into the structure of PuGaO₃ from ab initio particle-swarm optimization methodology

Insight into the intercalation mechanism of WSe₂ onions toward metal ion capacitors: sodium rivals lithium

A New Anisotropic Dirac Cone Material: A B₂S Honeycomb Monolayer

High-Pressure Evolution of Crystal Bonding Structures and Properties of FeOOH

Correlated High-Pressure Phase Sequence of VO2 under Strong Compression

Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity