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The electronic structure and chemical bonding properties of four families of Ce 2 T 2 X (T = nd element; X = Mg, Cd, Pb or Sn) intermetallics crystallizing in an ordered U 3 Si 2 type structure are shown from density functional theory (DFT) calculations to present electronic and magnetic structure properties arising from their peculiar valence electron count (VEC)....
The stannides LaPdSn (orthorhombic TiNiSi type, Pnma) and ErAgSn (hexagonal NdPtSb type, P6 3 mc) both transform to ZrNiAl type (P–6¯2m) high-pressure phases with different transition metal-tin ordering. The electronic structure and the chemical bonding of all four modifications have been studied by quantum theoretical DFT methodologies. Geometry optimizations are in good agreement with the...
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