Um Modelo de Agregado Para a Determinacao de Estados de Impurezas Em Cristais (A Cluster Model for the Determination of the State of Impurities in Crystal).

摘要

An ab initio self consistent field procedure for the deep impurity electronic structure determination, which is an improvement of the crystalline cluster method proposed for the study of perfect crystals. Since the cluster is chosen in a suitable way, this procedure becomes formally equivalent to the consistent solution of the defect in the Wannier representation, without loosing the handling simplicity inherent to the cluster methods. Such a procedure was successfully used in the determination of the electronic structure of an U center in a NaCl matrix.