Multiple-scattering Green-function method for electronic-structure calculations of surfaces and coherent interfaces

1990 ◽  
Vol 42 (7) ◽  
pp. 3798-3809 ◽  
Author(s):  
A. Gonis ◽  
X.-G. Zhang ◽  
J. M. MacLaren ◽  
S. Crampin
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Multiple Scattering ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Green Function Method ◽  
Structure Calculations ◽  
Coherent Interfaces

GREEN–FUNCTION METHOD FOR ELECTRONIC STRUCTURE OF PERIODIC CRYSTALS

1993 ◽  
Vol 04 (06) ◽  
pp. 1109-1116 ◽  
Author(s):  
R. ZELLER
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Total Energy ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Energy Calculation ◽  
Green Function Method ◽  
Computing Power ◽  
Total Energy Calculation ◽  
Structure Calculations

A new Green–function program for electronic–structure calculations for periodic crystals in shortly described and some modifications necessary for using the Intel iPSC/860 are given. The computing power of the iPSC/860 for the total–energy calculation of fcc Cu is compared to various other computers.

Implications and Applications of Relativistic Spin-Polarized Multiple Scattering

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Hörmandinger ◽  
P. Weinberger
Keyword(s):  
Electronic Structure ◽  
Multiple Scattering ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Relativistic Spin ◽  
Spin Polarized ◽  
Structure Calculations

ABSTRACTThe consideration of spin-orbit coupling in spin-polarized electronic structure calculations leads to magnetic anisotropies and reduces the symmetry of the problem. The theory of magnetic groups is required to make full use of the remaining symmetry, which in turn then is applied to the Green's function method.

A NEW STUDY OF THE SURFACE ELECTRONIC STRUCTURE OF W(001)

1994 ◽  
Vol 01 (04) ◽  
pp. 685-688
Author(s):  
JEROEN VAN HOOF ◽  
JOHN E. INGLESFIELD ◽  
IAN COLLINS
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Surface Reconstruction ◽  
Electronic Structure Calculations ◽  
The State ◽  
Function Technique ◽  
Surface Electronic Structure ◽  
Structure Calculations

We have performed surface electronic structure calculations for W(001) using the surfaceembedded Green function technique. These calculations enable us to interpret angle-resolved photoemission spectra, which play an important role in the controversy over the surface reconstruction of W(001). We show that the state which, according to most theories, plays a key role in driving the reconstruction is apparently invisible in the photoemission spectra, because of its in-plane character.

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