Potential high-T_c superconductivity in ZrB₂ polymorph under pressure

Superconducting atmospheric structure and pressure-induced novel phases of cobalt mononitride

First principles study of the elastic and thermodynamic properties of Mg-Al alloys

BeMg₉: A tower-like type doped magnesium clusters with high stability

First-principle study of the microstructure and electronic properties for Cr³⁺ doped yttrium orthoaluminate

The stability, electronic, mechanical and thermal properties of three novel superhard carbon crystals

Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions

Exploring the real ground-state structures of W₃Si silicides from first-principles calculations

Predicted crystal structures of titanium nitrides at high pressures

Ab initio phase diagram of WSe based on crystal structure prediction