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The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess Functional (CEF) theory is obtained which is determined by three concentration dependent, material specific, parameters that can be obtained from {it ab initio} calculations. The theory requires modest computational efforts and reproduces with an excellent accuracy the DLC and the electrostatic energies of ordered, substitutionally disordered or segregating metallic alloys and, hence, can be considered an efficient approach alternative to conventional electronic structure calculations. The substantial reduction of computing time opens new perspectives for the understanding of metallic systems and their mechanical properties.
Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA theories are
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in t
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in t
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue, existing