Self-Consistent-Field Kkr-Cpa Calculations in the Atomic-Sphere Approximations

1991 ◽  
Vol 253 ◽  
Author(s):  
Priabhakar P. Singh ◽  
A. Gonis ◽  
Didier De Fontaine
Keyword(s):  
Potential Approximation ◽  
Cell Potential ◽  
Atomic Sphere ◽  
Disordered Alloys ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Complex Crystal

ABSTRACTWe present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKPt-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximation (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential CPA, and combines the accuracy of the KKR-CPA method with the flexibility of treating complex crystal structures. The accuracy of this approach has been tested by comparing the self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys with experimental results and previous SCF-KKR-CPA calculations.

Effect of Substitutions at the Nickel Site on the Electronic Structure of LaNi5 and its Hydrides

1998 ◽  
Vol 513 ◽  
Author(s):  
M. Gupta
Keyword(s):  
Electronic Structure ◽  
P Element ◽  
Atomic Sphere ◽  
P Elements ◽  
Self Consistent ◽  
Lmto Method ◽  
Sphere Approximation ◽  
Ni Substitution ◽  
Atomic Sphere Approximation ◽  
The Stability

ABSTRACTThe effect of Ni substitution in LaNi5 by 3d and s-p elements on the electronic structure of the intermetallic and its hydrides has been investigated using the self consistent linear muffin tin orbital (LMTO) method in the atomic sphere approximation (ASA). The Fermi level, EF, of LaNi4M (M = Fe,Co,Mn) is found to lie in the narrow additional M 3d subband above the Ni d states, leading to an increase in the density of states (DOS) at EF. In contrast, the substitution of Ni by an s element of the 3d series, Cu, or by an s-p element: Al or Sn results in a progressive filling of the Ni-d bands and in a decrease of the DOS at EF. In all the substituted intermetallic compounds, we find that the lattice expansion accounts for less than 50% of the observed decreased stability, this shows the importance of the effect of chemical substitution. We also discuss the factors which affect the electronic structure and the stability of the hydrides and compare our results with available experimental data.

Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  
Keyword(s):  
Emission Spectra ◽  
X Ray ◽  
Consistent Field ◽  
Self Consistent ◽  
Surface Adsorbates ◽  
Self Consistent Field
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