Peculiarities of phonon spectra and lattice heat capacity in Ir and Rh

A simple pseudopotential model is proposed, which allows the phonon spectra and temperature dependence of the lattice heat capacity of Ir and Rh be described with a high enough accuracy. A careful comparison of the calculated and experimental values of the lattice heat capacity is carried out, with the procedure of the identification of the phonon contribution to the heat capacity and determination of the characteristics (momenta) of the phonon density of states from the experimental values of the total heat capacity of metal at a constant pressure being described in detail. The results of the theoretical calculations explain, in particular, such peculiar feature of Ir and Rh, unusual for cubic metals, as a sharp (more than by a factor of 1.5) decrease in the effective Debye temperature with increasing termperature. The temperature dependence of the mean square amplitude of atomic displacements in Ir and Rh has been calculated. Basing on the band calculations the manifestation of the Kohn singularities in the phonon spectra of Ir are discussed.Comment: 15 pages, LaTeX2e, 12 figures in postscrip

Electronic Structure and Martensitic Transformation in a ZrRh Alloy

Experiments have revealed that equiatomic ZrRh alloy exhibits, upon cooling or heating, a structural transformation of the martensitic type from B2 to B19’ and vice versa, involving a hysteresis of the order 200°C and a shape memory effect. On the basis of the electronic structure calculation for the B2 phase of the ZrRh alloy, it is suggested that a reason for the structural instability of this ZrRh phase possessing a high-symmetry can be presence of a flat region near the Fermi level in the dispersion law