Quantum-chemical simulation of impurity-induced trapping of a hole: [li]° centre in mgo

A. L. Shluger, E. A. Kotomin

Research output: Contribution to journalArticlepeer-review

63 Citations (Scopus)


We present and describe a new embedded-cluster approach for calculating both the electronic and the spatial structure of point defects in ionic crystals with self-consistent incorporation of the polarisation effects into the eigenvalue spectrum and the total energy of a crystal. For the first time both the electronic structure and the ionic displacements within a large cluster containing a defect are obtained in the framework of the same calculating scheme. It permits us to describe correctly back-coupling between redistribution of the electron density in a defective region and polarisation of the rest of the crystal outside the cluster, which can play a vital role for the study of small polaron effects. Making use of a 45- atom cluster with 175 electrons and the semi-empirical indo method, we have simulated the impurity-induced trapping of a hole in the [Li]o centre in an MgO crystal. Our calculations do not use a priori assumptions and do confirm that one-centre localisation of a hole in the ground state is energetically favourable. We show that polarisation energies can differ considerably for the ground and charge-transfer excited states of the defect. It is also demonstrated that the generally accepted model of the O- hole polaron is oversimplified: A considerable charge redistribution between Li+ and another O- along the (100) direction takes place.

Original languageEnglish
Pages (from-to)4183-4199
Number of pages17
JournalJournal of Physics C: Solid State Physics
Issue number22
Publication statusPublished - 10 Aug 1986
Externally publishedYes

Field of Science*

  • 2.4 Chemical engineering
  • 1.3 Physical sciences

Publication Type*

  • 1.1. Scientific article indexed in Web of Science and/or Scopus database


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