scholarly journals Electronic structure and conductivity of off-stoichiometric and Si-doped Ge2Sb2Te5 crystals from multiple-scattering theory

2019 ◽  
Vol 99 (24) ◽  
Author(s):  
Rajarshi Sinha-Roy ◽  
Antonin Louiset ◽  
Magali Benoit ◽  
Lionel Calmels
Keyword(s):  
Electronic Structure ◽  
Multiple Scattering ◽  
Scattering Theory ◽  
Multiple Scattering Theory ◽  
Si Doped

scholarly journals Korringa-Kohn-Rostoker Electronic Structure Method for Space-Filling Cell Potentials

1991 ◽  
Vol 253 ◽  
Author(s):  
A. Gonis ◽  
W. H. Butler ◽  
X.-G. Zhang
Keyword(s):  
Wave Function ◽  
Electronic Structure ◽  
Multiple Scattering ◽  
Scattering Theory ◽  
Arbitrary Shape ◽  
Convergence Rates ◽  
Space Filling ◽  
Multiple Scattering Theory ◽  
Variational Formalism ◽  
Overlapping Spheres

ABSTRACTThe multiple scattering theory (MST) method of Korringa, and of Kohn and Rostoker for determining the electronic structure of solids, originally developed in connection with potentials bounded by noa-overlapping spheres (Muffin-tin (MT) potentials), is generalized to the case of space-filling potential cells of arbitrary shape through the use of a variational formalism. This generalized version of MST retains the separability of structure and potential characteristic of the application of MST to MT potentials. However, in contrast to the MT case, different forms of MST exhibit different convergence rates for the energy and the wave function. Numerical results are presented which illustrate the differing convergence rates of the variational and nonvariatonal forms of MST for space-filling potentials.

Sign in / Sign up

Export Citation Format

Share Document