Accurate and realistic interfacial scattering using density functional theory in a plane-wave basis

The accelerated development of novel spintronics devices requires understanding of the relevant microscopic phenomena at a level sufficient to distinguish different materials and the impact of defects. We present a new method to compute interfacial scattering amplitudes, which are necessary to determine the torques in spin-transfer devices. Our method eliminates the prohibitive restrictions that periodic boundary conditions impose on the study of scattering phenomena. This allows the use of density functional theory in plane wave basis, the computational efficiency and accuracy of which can be fully leveraged to obtain realistic, fully self-consistent results which incorporate all physical relaxations.