Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals

Details Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals

1996-02-22

arxiv.org/abs/mtrl-th/9602003v2

Phys. Rev. B 54, 4519 (1996)

Physics

Condensed Matter

Materials Science

24 pages (REVTEX), 6 figures (epsf.tex required). Several new results have been added. Re-submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.54.4519

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding parameters, on-site terms which change with the local environment, and no pair potential. The free parameters in this method are chosen to simultaneously fit band structures and total energies from a set of first-principles calculations for monatomic fcc and bcc crystals. To check the accuracy of this method we evaluate structural energy differences, elastic constants, vacancy formation energies, and surface energies, comparing to first-principles calculations and experiment. In most cases there is good agreement between this theory and experiment. We present a detailed account of the method, a complete set of tight-binding parameters, and results for twenty-nine of the alkaline earth, transition and noble metals.

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