Method of Functional Derivatives in the Theory of Point Defects in Crystals: II. General Theory. Total Energy, Electronic Density, and Density of States

L. N. Kantorovich

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

A novel method for the calculation of point defect electronic structure in arbitrary crystals in a non‐orthogonal localized atomic orbital basis set, based on the concept of a cluster Green's function and a cluster self‐energy matrix, has been suggested in the preceding paper. In the present paper the general formulas for the total electronic energy, density of states, and electronic density matrix for a defect‐containing crystal are obtained within an approximation analogous to the famous Hedin's GW‐approximation. Besides relevant properties of the cluster Green's function are carefully derived and discussed.

Original languageEnglish
Pages (from-to)447-458
Number of pages12
Journalphysica status solidi (b)
Volume171
Issue number2
DOIs
Publication statusPublished - 1 Jun 1992
Externally publishedYes

Field of Science

  • 3.1 Basic medicine

Publication Type

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

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