Effectivemedium tightbinding model for silicon
Abstract
A method for calculating the total energy of Si systems, which is based on the effectivemediumtheory 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 selfconsistently once and for all while the energy difference to the reference system can be obtained approximately. We propose to calculate it using the tightbinding linearmuffintinorbital scheme with the atomicsphere approximation (ASA) for the potential, and by using the ASA with chargeconserving spheres we are able to treat open systems without introducing empty spheres. All steps in the calculational method are 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 tightbinding scheme.
 Publication:

Physical Review B
 Pub Date:
 October 1994
 DOI:
 10.1103/PhysRevB.50.10727
 arXiv:
 arXiv:condmat/9405019
 Bibcode:
 1994PhRvB..5010727S
 Keywords:

 71.10.+x;
 71.45.Nt;
 71.55.Cn;
 Elemental semiconductors;
 Condensed Matter
 EPrint:
 26 pages (11 uuencoded Postscript figures appended), LaTeX, CAMP0905941