Effective-medium tight-binding model for silicon

Journal Article · Sat Oct 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.10727· OSTI ID:7017022

Stokbro, K ^[1]; Chetty, N ^[2]; Jacobsen, K W; Norskov, J K ^[1]

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1. Center for Atomic-Scale Materials Physics and Physics Department, Technical University of Denmark, DK 2800 Lyngby (Denmark)
2. Department of Physics, Brookhaven National Laboratory, Upton, New York 11973 (United States)

A method for calculating the total energy of Si systems, which is based on the effective-medium-theory concept of a reference system, is presented. 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 self-consistently 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 linear-muffin-tin-orbital 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 systems without introducing empty spheres. All steps in the calculational method are [ital ab] [ital 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.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 7017022
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:15; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
ADSORPTION
BINDING ENERGY
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELASTICITY
ELEMENTS
ENERGY
MECHANICAL PROPERTIES
MUFFIN-TIN POTENTIAL
POTENTIALS
SEMIMETALS
SILICON
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
TENSILE PROPERTIES