Simulating Copper/Nickel Sandwiches using Paratec

Mary Ann Leung, University of Washington

Photo of Mary Ann Leung

One of the fundamental pedagogical tools in quantum mechanics is the particle in a box, the solutions of which are referred to as quantum well states. While quantum well states have been a theoretical fascination for more than 80 years, recent experimental work, performed at the Advance Light Source (ALS) of Lawrence Berkeley National Laboratory (LBNL), provides unprecedented layer-by-layer resolution of these states in thin film layers of copper. Additionally, it is believed that quantum well states in copper thin films are responsible for the Giant Magnetoresistive (GMR) effect. GMR is the key to the development of high-density disk drives.

We present computational studies completed at LBNL using Paratec, a parallel processor code that utilizes Density Functional Theory (DFT), to calculate the energy states of a Copper/Nickel sandwich system. Paratec self-consistently calculates the total energy, atomic forces, band energies and occupations, the density of states, and other relevant quantities. Our work models experiments conducted at the ALS and a comparison of our results with the experimental findings is presented.

Abstract Author(s): Leung, Mary Ann; An, JoonHee; Raczkowski, David; Wang, Lin-Wang, Canning,Andrew