Relativistic Green's Functions in Full-Potential Multiple-Scattering Theory
ORAL
Abstract
The Green’s functions play a central role in MST based KKR method. Obtaining the Green’s functions by solving the Dirac equation is appealing since it naturally incorporated the electron spin and the spin-orbit coupling effects. Here we implemented the full-potential relativistic KKR method using a technique called the sine and cosine matrices formalism. The charge density and the density of states of some pure element crystals have been calculated. Different expressions of the Green’s functions have been investigated for numerical benefits.
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Authors
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Xianglin Liu
Department of Physics, Carnegie Mellon University
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Yang Wang
Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Supercomputer Center, Carnegie-Mellon University, US
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Markus Eisenbach
National Center for Computational Sciences, Oak Ridge National Laboratory, Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA, Oak Ridge National Lab, Materials Science and Technology Division, Oak Ridge National Laboratory
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G.Malcolm Stocks
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge National Lab, USA, ORNL, Oak Ridge National Laboratory