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Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2

Authors: A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N.N. Lathiotakis, M.A.L. Marques, M. Lüders, and E.K.U. Gross

Ref.: Journal of Superconductivity 18, 649-652 (2005)

Abstract: We present ab-initio predictions of superconducting properties of some elemental superconductors and of MgB2, based on the Super-Conducting Density Functional theory (SC-DFT). This formalism allows a description of superconducting properties at thermal equilibrium by means of three “densities”: the ordinary electron density, the superconducting order parameter, and the diagonal of the nuclear N-body density matrix. These quantities are determined through self-consistent solutions of Bogoliubov-de Gennes Kohn-Sham like equations, involving exchange-correlation potentials which are universal functionals of the three above-mentioned quantities. By means of approximate expressions for the relevant functionals, we obtain an ab-initio description of the superconducting state, completely free of empirical parameters. The results of our present implementation of SC-DFT for selected materials are discussed in terms of superconducting energy gap, critical temperature and specific heat, and compared with experiments.

Citations: 1 (Google scholar)

DOI: 10.1007/s10948-005-0052-8

Bibtex:

@article{Continenza_2005,
	doi = {10.1007/s10948-005-0052-8},
	url = {https://doi.org/10.1007%2Fs10948-005-0052-8},
	year = 2005,
	month = {sep},
	publisher = {Springer Science and Business Media {LLC}},
	volume = {18},
	number = {5-6},
	pages = {649--652},
	author = {A. Continenza and G. Profeta and A. Floris and C. Franchini and S. Massidda and N. N. Lathiotakis and M. A. L. Marques and M. Lüders and E. K. U. Gross},
	title = {Ab-initio Computation of Superconducting Properties of Elemental Superconductors and {MgB}2},
	journal = {Journal of Superconductivity}
}