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• W1144306510 endingPage "211" @default.
• W1144306510 startingPage "205" @default.
• W1144306510 abstract "The electronic and magnetic structures and the properties of chemical bonding in isopointal CeMgSn and CePdSn (both phases belong to the family of TiNiSi related intermetallics, space group Pnma) and CeMgPb belonging to the family of CeScSi intermetallics, space group I4/mmm, have been investigated within the density functional theory (DFT). The charge analyses indicate negatively charged tin and lead leading to assign the compounds as stannides and plumbides, as also illustrated by the mapping of the electron localization function ELF. Calculations within spin-degenerate non-magnetic spin-polarized ferro- (SP-F) and SP-antiferromagnetic configurations led to assign a major role of Ce 4f states in the onset of ordered moments within SP-AF ground states from energy differences. Chemical bonding analyses from crystal orbital overlap populations revealed the strongest interactions for Ce–Sn in CeMgSn, Ce–Pb in CeMgPb, and Ce–Pd in CePdSn." @default.
• W1144306510 created "2016-06-24" @default.
• W1144306510 creator A5009236644 @default.
• W1144306510 creator A5068675335 @default.
• W1144306510 date "2015-10-01" @default.
• W1144306510 modified "2023-09-26" @default.
• W1144306510 title "Chemical bonding in equiatomic cerium intermetallics – The case of CeMgSn, CePdSn, and CeMgPb" @default.
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• W1144306510 doi "https://doi.org/10.1016/j.solidstatesciences.2015.07.008" @default.
• W1144306510 hasPublicationYear "2015" @default.
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