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https://doi.org/10.1103/physre...
Article . 1994 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 1994
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Effective-medium tight-binding model for silicon

Authors: Stokbro, Kurt; Chetty, N.; Jacobsen, Karsten Wedel; id_orcid 0000-0002-1121-2979; Nørskov, Jens Kehlet; id_orcid 0000-0002-4427-7728;

Effective-medium tight-binding model for silicon

Abstract

A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference system is introduced where the local surroundings are similar. The energy of the reference system can be calculated selfconsistently once and for all while the energy difference to the reference system can be obtained approximately. We propose to calculate it using the tight-binding LMTO scheme with the Atomic-Sphere Approximation(ASA) for the potential, and by using the ASA with charge-conserving spheres we are able to treat open system without introducing empty spheres. All steps in the calculational method is {\em ab initio} in the sense that all quantities entering are calculated from first principles without any fitting to experiment. A complete and detailed description of the method is given together with test calculations of the energies of phonons, elastic constants, different structures, surfaces and surface reconstructions. We compare the results to calculations using an empirical tight-binding scheme.

26 pages (11 uuencoded Postscript figures appended), LaTeX, CAMP-090594-1

Country
Denmark
Keywords

CHEMICAL-BINDING, TOTAL-ENERGY CALCULATIONS, Condensed Matter (cond-mat), SOLIDS, SURFACE RECONSTRUCTION, FOS: Physical sciences, ELECTRON-GAS, Condensed Matter, SI(111), SYSTEMS, MOLECULAR-DYNAMICS, NORM-CONSERVING PSEUDOPOTENTIALS, METALS

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
23
Average
Top 10%
Top 10%
Green
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