Dimorphic LaPdSn and ErAgSn - A first principles study

Samir F. Matar (1) , Rainer Pöttgen (2) , Hubert Huppertz (3)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Institut für Anorganische und Analytische Chemie
3 Institut für Allgemeine, Anorganische und Theoretische Chemie

The stannides LaPdSn (orthorhombic TiNiSi type, Pnma) and ErAgSn (hexagonal NdPtSb type, P63mc) both transform to ZrNiAl type (P--62m) 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 experimentally determined structures. Strongest bonding interactions were observed for Pd-Sn (LaPdSn) and Er-Sn (ErAgSn). These findings result from different site occupancies and the chemical natures and electronegativities of the interacting species forming the prevailing chemical bonds in the NP/HP varieties of the two compounds.

Mots clés: Rare earth intermetallics; Electronic structure of metals and alloys; Ab initio calculations; Electronic structure; calculations

Domaines: Matériaux

Samir F. Matar, Rainer Pöttgen, Hubert Huppertz. Dimorphic LaPdSn and ErAgSn - A first principles study. Intermetallics, 2012, 20 (1), pp.33-38. ⟨10.1016/j.intermet.2011.08.018⟩. ⟨hal-00649657⟩