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Multipole Theory of the Polarization of Solids by Point Defects. I. Dipole Approximation
Author(s) -
Kantorovich L. N.
Publication year - 1983
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221200108
Subject(s) - multipole expansion , dipole , polarization (electrochemistry) , coupled cluster , cluster (spacecraft) , electronic structure , ionic bonding , physics , density functional theory , condensed matter physics , atomic physics , molecule , chemistry , molecular physics , quantum mechanics , ion , computer science , programming language
Abstract The electronic structure of solids is investigated where the electronic density is localized on structure elements (atoms, molecules, bonds). For these solids containing point defects the Schrödinger equation is obtained in the framework of a molecular cluster model taking self‐consistently into account the polarization of the rest of the solid outside the cluster. The polarization is considered in terms of multipole moments on structure elements induced by the defects neglecting exchange interactions. In the first part of the paper the general theory developed is applied to ionic crystals in the dipole approximation. The way to use the cluster symmetry in polarization calculations is also analyzed.