DC electrical conductivity of platinum from ab initio simulations

Platinum is a highly unreactive transition metal whose properties make it desirable for experiments at Sandia National Laboratories’ Z Pulsed Power Facility (Z). In order to improve the use of platinum as a material standard in shock compression experiments, we investigated the necessary procedure to produce high quality DC electrical conductivity calculations from den-sity functional theory using the Kubo Greenwood (KG) approximation. We studied the effects of changing several parameters involved in these calculations, all of which have some level of control over the calculated electrical conductivity. These parameters include the sampling of the Brillouin zone, smearing of the KG energy differences, the number of virtual orbitals included in the calculations, and the number of atomic configurations that are considered in the average electrical conductivity.