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Local spin density functional investigations of the chemical bonding and of the magnetism in some uranium ternary intermetallic systems: How physics and chemistry can meet in the solid state
Author(s) -
Matar S. F.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:5<911::aid-qua11>3.0.co;2-#
Subject(s) - magnetism , intermetallic , uranium , ternary operation , density functional theory , chemical physics , spin states , condensed matter physics , spin (aerodynamics) , chemistry , materials science , physics , computational chemistry , thermodynamics , metallurgy , computer science , organic chemistry , alloy , programming language
The electronic and magnetic structures of different uranium‐based ternary intermetallic systems are self‐consistently calculated within local spin density functional theory using the augmented spherical wave method. The influence of hybridization on the chemical bonding and on the magnetic behavior is discussed from the densities of states as well as from the crystal orbital overlap population. From this we address the mechanisms of chemical bonding and of the onset of magnetism. The original concept of building blocks between different intermetallic systems is discussed. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 911–926, 2000