Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO3 using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO3 is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C-11, C-12, and C-44), bulk modules B and its pressure derivatives B', compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu, lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO3. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and 0 atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3. (C) 2009 Elsevier B.V. All rights reserved.

National Nature Science Foundation of China O311011301 Chinese Academy of Sciences 072C201301 This work was supported by the National Nature Science Foundation of China (no. O311011301) and the Knowledge Innovation Program of the Chinese Academy of Sciences (no. 072C201301). The authors thank the Shanghai Supercomputer Center and the Center for High Performance Computing Northwestern Polytechnical University from where the computational work in this paper was done and the technical support was given.