First-principles study of structural, elastic, electronic and vibrational properties of BiCoO3

WOS: 000340337200001
We used density functional theory (DFT) to study the structural, elastic, electronic, and lattice dynamical properties of tetragonal BiCoO3 applying the "norm-conserving" pseudopotentials within the local spin density approximation (LSDA). The calculated equilibrium lattice parameters and atomic displacements are in agreement with the available experimental and theoretical results. Moreover, the structural stability of tetragonal BiCoO3 were confirmed by the calculated elastic constants. In addition, the elastic properties of polycrystalline aggregates including bulk, shear and Young's moduli, and Poisson's ratio are also determined. The electronic band structure, total and partial density of states (DOS and PDOS) with ferromagnetic spin configuration are obtained. The results show that tetragonal BiCoO3 has an indirect band gap with both up- and down-spin configurations and its bonding behavior is of covalent nature. We compute Born effective charge (BEC) which is found to be quite anisotropic of Bi, Co and O atoms. The infrared and Raman active phonon mode frequencies at the Gamma point are found. The phonon dispersion curves exhibit imaginary frequencies which lead from the high-symmetry tetragonal phase to low-symmetry rhombohedral phase in BiCoO3. The six independent elastic constants, including bulk, shear and Young's moduli, and Poisson's ratio, complete BEC tensor and phonon dispersion relations in tetragonal BiCoO3 are predicted for the first time. Results of the calculations are compared with the existing experimental and theoretical data. (C) 2014 Elsevier Masson SAS. All rights reserved.
Cukurova University [FEF2011D13, FEF2010BAP8]
This work supported by Cukurova University under project number FEF2011D13 and FEF2010BAP8.