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On the chemical potential/electronegativity equalization in density functional theory

100%

Nalewajski R. F.

tom Vol. 72, nr 7S

1763-1778

General variational principles of the Kohn-Sham (KS) density functional theory are interpreted as the corresponding chemical potential/electronegativity equalization equations. The unconstrained (ground-state) and constrained (excited) electron configuratons are examined for both the system global description and for the case of its partitioning into mutually closed subsystems, e.g., reactants. The chemical potential discontinuity for the integer numbers of electrons at zero temperature is stressed, and the KS orbital description of he charge transfer (CT) between reactants is discussed. Using the appropriate ensemble formulation of the KS theory thein situ chemical potential/electronegativity difference, the driving 'force' behind the inter-reactant CT, is linked to the relevant KS frontier eigenvalues of polarized reactants.

Extended Ginzburg-Landau theory of magnetically active anisotropic superconductors

100%

Rogula D.

Journal of Technical Physics

2004

tom Vol. 45, no 3

243-251

A formulation of thermodynamical theory of magnetically active, anisotropic materials admitting coexistence of the superconductivity and magnetic order is proposed. The theory is based on the Ginzburg-Landau approach extended to multi-component order parameters and the states of thermodynamic quasi-equilibrium far from the superconducting phase transition. The field equations are derived under assumption of the U(1) gauge invariance. The questions of exact anisotropic similarity transformations as well as approximate anisotropic scaling are discussed.