A First Principles Approach to the Band Theory of Random Metallic Alloys

1984 ◽  
pp. 463-579 ◽  
Author(s):  
G. Malcolm Stocks ◽  
Herman Winter
Keyword(s):  
First Principles ◽  
Metallic Alloys ◽  
Band Theory

Order and disorder in metallic alloys

1991 ◽  
Vol 334 (1635) ◽  
pp. 515-526 ◽  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metallic Alloys ◽  
Band Theory ◽  
Functional Theory ◽  
Atom Ratio ◽  
Order And Disorder ◽  
Self Consistent ◽  
Analogous Method ◽  
Powerful Group

Self-consistent ‘band theory’, based on density functional theory, is a useful approach to describing the electron glue which holds solids together. However, its powerful group theoretic and numerical techniques cannot be deployed for disordered states of matter. The self-consistent KKR-CPA is an analogous method which is able to deal with some of these interesting cases. In particular, we show how it describes random metallic alloys, treating all the classic Hume-Rothery factors: size-effect, electronegativity and electrons per atom ratio ( e:a ) on more or less equal footing and from first principles. Moreover, we use the KKR-CPA framework to analyse the instability of the disorder state to compositional ordering processes and hence provide a first principle description of the forces which drive order-disorder transformations.

Modern Band Theory of Disordered Alloys: Basic Concepts Including a Discussion of Momentum Densities

1993 ◽  
Vol 48 (1-2) ◽  
pp. 165-179 ◽  
Author(s):  
A. Bansil
Keyword(s):  
First Principles ◽  
Experimental Studies ◽  
Energy Bands ◽  
Disordered System ◽  
Band Theory ◽  
Fermi Surfaces ◽  
Disordered Alloys ◽  
Electron Positron ◽  
Basic Concepts ◽  
Selection Of

Abstract An overview of some of the basic concepts in the modern first-principles band theory of disordered alloys is given. The question of how the notion of Bloch energy bands and Fermi surfaces generalizes to the case of the disordered system, insofar as the average electronic spectrum is concerned, is stressed. The theory is illustrated with examples chosen from the work on binary alloys; a few examples of the very recent studies of disordered phases of the high-Tc superconductors are also included. The application of the alloy theory to obtain electron and electron-positron momentum densities involved in the analysis of Compton scattering and positron annihilation (angular correlation) experiments in alloys is discussed, with a selection of relevant theoretical and experimental studies.

The Electronic Structure And Phase Stabilities Of Metallic Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
B.L. Györffy ◽  
A. Barbieri ◽  
D.D. Jolnsoni ◽  
D.M. Nicholson ◽  
F.J. Pinski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fermi Surface ◽  
First Principles ◽  
Fermi Liquid ◽  
Condensed Matter ◽  
Metallic Alloys ◽  
First Principles Calculations ◽  
Effective Interactions ◽  
Atomic Nuclei ◽  
Positively Charged

AbstractCondensed matter consists of positively charged atomic nuclei and the electron glue which holds them together. Although it is attractive to attempt to oilodl it by nentral atoms interacting via. relatively weak pairwise ‘effective interactions’ in genbreak down the predictive and inter;retative power of the analysis. Hence, there is no substitute to forging a parameter-free and quantitative theory of the complex degenerate Fermi liquid ‘glue’ to complement phenomenological calculations. Such theory is the general aim of ’first-principles’ calculations of the electronic structure. This talk will concern past present and future first-principles calculations relevant it the state of compositional order in metallic alloys. Special attention will be paid to phaase insta bilities induced by Fermi Surface effects.

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