On the Possibility of Describing Lattice Properties of Iridium in Terms of Pseudopotential Theory

The possibility is discussed of describing lattice properties of iridium in terms of pseudopotential perturbation theory with allowance for second and third order. Values of pseudopotential parameters are proposed which provide a good description of the lattice properties of iridium under zero pressure, the contributions of the three‐ion forces being small. The total energy, pressure, elastic moduli, Debye temperature, low‐temperature Grüneisen parameter, pairwise potentials, and also effective solid sphere packing parameters are calculated. In addition, by invoking molecular dynamic methods, the vacancy formation and migration energies and the stacking fault energies are computed. The electron energy spectrum and group velocity calculations suggest that the electron density of states curve of Ir exhibits no van Hove singularities near the Fermi level, a fact which apparently accounts for the successful description of lattice properties in terms of the pseudopotential perturbation theory.