Fully Relativistic Full-Potential Multiple Scattering Theory: Method and Applications

Fully Relativistic Full-Potential Multiple Scattering Theory: Method and Applications


  • Xianglin Liu, Carnegie Mellon University, Pittsburgh, Pennsylvania
September 11, 2017 - 11:00am to 12:00pm


Relativistic effects (spin orbit coupling in particular), are the origin of a rich diversity of phenomena of great interest to technological applications, such as spin-Hall effect, chiral spin textures, Rashba effect, and magnetocrystallineanisotropy. Multiple scattering theory (MST), on the other hand, is a powerful first principles method that is particularly useful for the investigation of complex condensed matter systems, such as impurities, alloys, and nanostructures. In this work, combination of the two is achieved with a state of the art single-site solver that directly solves the full-potential Dirac equation, in which the relativistic effects and full potential effects are treated on an equal footing.

A persistent problem in previous implementation of the full-potential MST is that the charge density calculated within a sizable fraction of the muffin-tin radius are numerically unstable. we present a new scheme to carry out the energy integration of the Green function. By using an efficient pole-searching technique to identify poles of the well-behaved Jost matrices, we demonstrate that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. Our study lays foundation for future research on large scale simulation of magnetic multilayer systems.

Sponsoring Organization 

Materials Science and Technology Division Materials Theory Group Seminar


  • Chemical and Materials Sciences Building
  • Building: 4100
  • Room: J-302

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