Ab-initio investigation of the covalent bond energies in the metallic covalent superconductor MgB2 and in AlB2

Details Ab-initio investigation of the covalent bond energies in the metallic covalent superconductor MgB2 and in AlB2 Ab-initio investigation of the covalent bond energies in the metallic covalent superconductor MgB2 and in AlB2

2001-05-04

arxiv.org/abs/cond-mat/0105107v2

Phys. Rev. B 72, 094102 (2005)

Physics

Condensed Matter

Materials Science

6 pages, 1 figure, 2 tables, submitted to PRB

Scientific paper

10.1103/PhysRevB.72.094102

The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy. The covalent bond energies are strongest for the intralayer B-B pairs. In contrast to the general belief, there is also a considerable covalent bonding between the layers, mediated by the metal atom. The bond energies between the various atom pairs are analysed in terms of orbital- and energy-resolved contributions.

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