Effect of pressure on structural, electronic and bonding properties of CaTM2Pn2 (TM = Ni, Pd; Pn = P, As) compounds: A full potential computational study

► We have predicted the interlayer bond distance in the compounds namely CaNi2(P/As)2 and CaPd2(P/As)2 as below or around 4.66 a.u. ► There may be changes in the Fermi surface topology of these compounds between 30 GPa - 56 GPa. ► The bond formation between Pn-Pn atoms and/or that between TM-Pn atoms is fluctuating under pressure. ► Under compression, metallization and conductivity of these compounds are enhanced.