We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ...

The thermodynamic properties of AgB2 and AuB2 compounds in AlB2 and OsB2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) ...