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Construction of Electronic Charge Density in Solids. Calculation of Atomic Scattering Factors of Elements and Energy of Formation of Alloys
Author(s) -
Bhattacharya T.,
Manna A.,
Ghosh A. K.
Publication year - 1988
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.2221450115
Subject(s) - intermetallic , superposition principle , scattering , charge (physics) , charge density , atomic physics , atomic charge , electronic structure , chemistry , materials science , computational chemistry , physics , metallurgy , quantum mechanics , molecule , alloy , organic chemistry
Abstract A simple method to construct modified electronic charge densities in solids, ϱ S ( r ), from their free‐atomic charge densities, ϱ F ( r ), is described. Atomic scattering factors of seven elements representing four different crystal structures, and energy of formation of seventeen CsCl‐type intermetallic compounds of transition metals are calculated from such ϱ S ( r ). Results thus obtained compare well with those obtained earlier from superposition of ϱ F ( r ) through Löwdin's α‐expansion.