An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting

Abstract

We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in the framework of the density functional theory. Results are presented for the static structure factors and pair distribution functions; moreover, the local short range order in the liquid metal is also analized. As for the dynamical properties, both single-particle and collective properties are evaluated. The dynamical structure shows the propagating density fluctuations, and the respective dispersion relation is obtained. Results are also obtained for the longitudinal and transverse current spectral functions along with the associated dispersion of collective excitations. For some metals, we found the existence of two branches of transverse collective excitations in the region around the main peak of the structure factor. Finally, several transport coefficients are also calculated.

Keywords

• liquid metals
• transition metals
• first principles calculations