Berlin 2005 – scientific programme
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HL: Halbleiterphysik
HL 57: Poster IIa
HL 57.11: Poster
Tuesday, March 8, 2005, 16:30–19:00, Poster TU E
Crystal structures and electronic properties of (A3N)E (A = Ca, Sr, Ba; E = Sb, Bi) — •Miriam Schmitt1, Vivien Petzold1, Diana Clausnitzer1, Waltraut Wustmann1, Clemens Räder1, Ralf Kliemt1, Ulf Lorenz1, and Helge Rosner2 — 1Technische Universität Dresden — 2MPI for Chemical Physics of Solids Dresden
Due to their outstanding properties binary and ternary nitrides have raised increasing interest recently [1]. Here, we present a comparative study of the crystal structure and the electronic structure of the compound family (A3N)E (A = Ca, Sr, Ba; E = Sb, Bi). These systems crystallize in an anti-perovskite structure type ( A= Ca, Sr cubic; A = Ba hexagonal). For the electronic structure calculations a full potential non-orthogonal local-orbital scheme (FPLO) was used. To investigate the phase stability of the structures a lattice optimization for both the cubic and hexagonal structures was applied. The calculated ground states are in accord with the experimental results [1]. In agreement with experimental findings, all structures show insulating behaviour. In the case of (Ba3N)E (E= Sb, Bi) a phase transition from hexagonal to cubic structure under pressure as well as a metal insulator transition is predicted.
[1] F. Gäbler et. al. Z. Anorg. Allg. Chem. 630, 2292 (2004)