Crystal structure prediction and non-superconductivity of N-doped LuH₃ at near ambient pressure

Unexpected thermal transport properties of MgSiO₃ monolayer at extreme conditions

Concentration effects on the local structures and electronic properties of Er_xBaY_2-xF₈: a first-principles study

Probing the structural evolution and charge properties of boron clusters doped with two alkaline earth metal atoms Be, Mg, Ca, and Sr

Geometries and electronic structures of ZrnCu (n=2-12) clusters: A joint machine-learning potential density functional theory investigation

Concentration effects on the local structures and electronic properties of ErxBa

Pressure-induced phase transformation and mechanical stability of HfAl₂

Structural evolution and hydrogen storage properties of ScH_n-(n=10-20) clusters

Pressure-induced phase transformation and mechanical stability of HfAl2

Electronic, Elastic, Piezoelectric, and Infrared Properties of 2D Phosphorus Oxynitride by First Principles