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Generalized pseudoatom model of inhomogeneous systems and its application to a simple‐metal surface
Author(s) -
Streitenberger P.
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.2221160123
Subject(s) - jellium , surface (topology) , simple (philosophy) , superposition principle , charge density , physics , electron , representation (politics) , fermi gas , charge (physics) , classical mechanics , quantum mechanics , geometry , mathematics , philosophy , epistemology , politics , political science , law
General expressions in real‐space representation are derived for charge density, total energy, and Hellmann‐Feynman forces on an ion. They represent a uniform and systematic extension of the pseudoatom or pair‐potential model to highly inhomogeneous electron–ion systems. Modifications appear in form of non‐central pair potentials and additional one‐body potentials arising from the screening in the inhomogeneous electron gas. The corresponding self‐consistent charge density results from the superposition of overlapping non‐spherical pseudoatoms and an additional charge density that is mainly localized in the defect region. A first application to the simple‐metal surface is given where some general results within the jellium model are obtained.