Elastic and electronic properties of antiperovskite-type Pd- and Pt-based ternary carbides from first-principles calculations

By means of first-principles calculations, the structural, elastic, and electronic properties of a broad series of proposed Pd- and Pt-based antiperovskite-type ternary carbides AC(Pd,Pt)(3), where A are Zn, Ca, Al, Ga, In, Ge, Hg, Sn, Cd, Pb, Ag, Sc, Ti, Y, Nb, Mo, and Ta, have been studied, and their stability, elastic constants, bulk, shear, and Young's moduli, compressibility, Pugh's indicator, Poisson's ratio, indexes of elastic anisotropy, as well as electronic properties have been evaluated. We found that these materials should demonstrate a rich variety of mechanical and electronic properties depending on the type of A sublattices, which can include (unlike the majority of known 3d-metal-based antiperovskites) both sp elements and d atoms. We believe that the presented results will be useful for future synthesis of these phases, as well as for expanding our knowledge of this interesting group of antiperovskite-type materials. (C) 2013 Elsevier B.V. All rights reserved.