|
|||||
|
|
Cluster approximation for covalent and ionic-covalent crystals |
|
| Authors: | D E Onopko |
| Institution: | (1) All-Russian Scientific Center “Vavilov State Optical Institute,”, St. Petersburg |
| Abstract: | Suggested earlier technique of taking into account the boundary conditions for crystal structures with a significant constituent of a chemical bond has been realized basing on the method of high order finite differences. The consideration is carried out on the example of impurity substitution centers in GaAs (Si) and Si (P, S) crystals. Rather good agreement with the experimental results and the crystal approach has been achieved. |
| Keywords: | crystal cluster covalent bond boundary conditions impurity center method of high order finite differences total energy equilibrium configuration reconstruction of impurity centers |
| 本文献已被 SpringerLink 等数据库收录！ | |