The new stable phases of Fe₂Pd crystal alloy and their properties

Unusual structure and properties of germanium under pressure

Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms

Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMg-_n (n = 2–12) DFT study

Ordered double transition metal MBene: the hexagonal ScTiB2 monolayer as a superior anode material for lithium-ion batteries

Stability and electronic properties of five new ternary tantalum carbonitrides

Roles of hydrogen in structural stability and electronic property of bulk hydrogenated amorphous silicon

Systematic investigation of structure and electronic properties of Cs doped anionic B_n clusters

Ab initio study of the structure and relative stability of MgSiO₄H₂ polymorphs at high pressures and temperatures

Prediction of a series of superhard BC₄N structures