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

Abstract

Ab initio calculations have been performed on the structural and electronic properties of perovskite-type compounds BaZrO 3 and SrZrO 3 ceramics. The Kohn-Sham equations were solved by applying the fullpotential 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 SrZrO 3 perovskite should exhibit higher hardness and stiffness than BaZrO 3 . Furthermore, the electronic structure calculations show that these materials are weakly ionic and exhibit indirect and wide band gaps, which are typical of insulators.

Elastic and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles

“…The valence total density of states (see Fig. 2) is originated predominantly by O 2p states, which is consistent with SrZrO 3 being a formal d 0 system [21,34,45]. Looking at the charge density distribution (Fig.…”

Lattice constant of orthorhomic perovskite solids

“…A large number of perovskite-type oxides have been studied because of their interesting properties, including superconductivity, insulator-metal transition, ionic conduction characteristics, dielectric properties and ferroelasticity [1][2][3]. Additionally, they have received great attention as high-temperature proton conductors with the possibility of applications in fuel cells or hydrogen sensors and these solids are currently gaining considerable importance in the field of electrical ceramics, refractories, geophysics, astrophysics, particle accelerators, fission, fusion reactors, heterogeneous catalysis, etc.…”

Correlation between ionic charge and the lattice constant of cubic perovskite solids

“…These solids are currently gaining considerable importance in the field of electrical ceramics, refractories, geophysics, astrophysics, particle accelerators, fission, fusion reactors, heterogeneous catalysis, etc. [1][2][3][4]. Additionally, they have received great attention as high-temperature proton conductors with the possibility of applications in fuel cells or hydrogen sensors.…”