Full potential calculation of structural, elastic and electronic properties of BaZrO3 and SrZrO3

Ab initio calculations have been performed on the structural and electronic properties of perovskite‐type compounds BaZrO3 and SrZrO3 ceramics. The Kohn–Sham equations were solved by applying the full‐potential linearized augmented‐plane‐wave (FP‐LAPW) method. In this approach, the generalized gradient approximation was used for the exchange‐correlation potential. The ground state properties such as lattice parameter, elastic constants, bulk modulus and its pressure derivative were calculated and the results are compared with previous calculations and experimental data when available. The SrZrO3 perovskite should exhibit higher hardness and stiffness than BaZrO3. Furthermore, the electronic structure calculations show that these materials are weakly ionic and exhibit indirect and wide band gaps, which are typical of insulators. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)