High-pressure polymorphs of LiPN₂: A first-principles study

Properties of a predicted tetragonal carbon allotrope: First principles study

First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl₃

Structure and thermodynamic properties of zirconium hydrides by structure search method and first principles calculations

Structural and electronic properties of MnSi under high pressure:A first-principles calculation

First principles studies of superhard BC₆N phases with unexpected 1D metallicity

Structural phase transitions and superconductivity of YC₂ from first-principles calculations

Exotic high-pressure behavior of double nitride CuPN₂

Prediction of novel ground state and high pressure phases for W₂N₃: Firstprinciples

Predicting pressure-stabilized alkali metal iridides: A−Ir (A = Rb, Cs)