First principles determination of static, dynamic and electronic properties of some liquid 4d transition metals near melting

Abstract

The static and dynamic properties of several bulk liquid 4d transition metals at thermodynamic conditions near their respective melting points have been evaluated by using ab-initio molecular dynamics simulations. The calculated static structure factors show an asymmetric second peak followed by a more or less marked shoulder which points to a sizeable amount of icosahedral local order. Special attention is devoted to the analysis of the obtained longitudinal and transverse current spectral functions and the corresponding dispersion of collective excitations. For some metals, we have found the existence of two branches of transverse collective excitations in the second pseudo-Brillouin zone. Finally, results are also reported for several transport coefficients.