Electronic structure and chemical bonding within MgB2 and related borides from first principles
Language
en
Article de revue
This item was published in
Zeitschrift fur Naturforschung B. 2008, vol. 63, n° 6, p. 673-680
Verlag der Zeitschrift Fuer Naturforschung
English Abstract
The electronic structures of actual and hypothetical binary borides AB2 (A = Al, Mg, Li, Be, Ca) and of mixed hypothetical phases AMgB4 (A = Al, Li) are obtained and analyzed within the density functional theory using ...Read more >
The electronic structures of actual and hypothetical binary borides AB2 (A = Al, Mg, Li, Be, Ca) and of mixed hypothetical phases AMgB4 (A = Al, Li) are obtained and analyzed within the density functional theory using pseudo-potential and all-electron methods (VASP and ASW) in order to address the changes in the electronic structure within the high-temperature superconductor MgB2 by modeling isoelectronic and n/p-doping effects. From the properties of quantum mixing between respective valence states and of chemical bonding we propose an analysis of the high-temperature superconductivity within the two models, the classical one of Bardeen, Cooper and Schrieffer (BCS) and the hole superconductivity model, which is based on experimental and calculated results from the literature.Read less <
English Keywords
Density Functional Theory
Borides
VASP
ASW
BCS and Hole Superconductivity
Origin
Hal imported