COMPARACION DE ESTADOS BONDING Y ANTIBONDING EN Si DIAMANTE Y FCC
DOI:
https://doi.org/10.15381/rif.v9i02.8593Keywords:
COOP, COHP, Silicon, bonding state, antibonding state.Abstract
Using the base “Augmented Spherical Waves (ASW)” calculates and discusses the amounts “Crystal Orbital Overlap Population (COOP)” and “Crystal Orbital Hamiltonian Population (COHP)” of Silicon; that they give to information on the formation of bonding and antibonding states, and therefore on the stability in the system. The calculation is realized on Si with diamond cells and FCC, comparing it then for his later interpretation. The calculation of these structures they indicate us a strong instability of the Si FCC, producing a strong internal stress. This instability is due to the great quantity of antibonding states in the all crystal.Downloads
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Copyright (c) 2006 Luis Flores, Hans Nowak
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