Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations
We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations.These structures display nanolaminated edifices where MC layers are interleaved with Pb.The calculation of formation energies, elastic moduli and phonons rev