Dimorphic LaPdSn and ErAgSn - A first principles study
Idioma
en
Article de revue
Este ítem está publicado en
Intermetallics. 2012, vol. 20, n° 1, p. 33-38
Elsevier
Resumen en inglés
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 ...Leer más >
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.< Leer menos
Palabras clave en inglés
Rare earth intermetallics
Electronic structure of metals and alloys
Ab initio calculations
Electronic structure
calculations
Orígen
Importado de HalCentros de investigación