Narrow Results

We studied the crystal structure of perovskite BiAlO₃ using ab initio density functional theory (DFT) calculations. Using the atomic positions given by the previous literature, we were able to create a lattice structure using visualization software Material Studio. Such sophisticated structure is found in rhombohedral perovskite system with space group with R3c (#161) and lattice parameter of $a=b=c=5.338\mathrm{\text{Å}}$, bond angle of $\alpha =\beta =\gamma =60^{\circ }$, while treating the exchange–correlation potential with the local density approximations (LDA) method. The calculations were performed to investigate the electronic, optical, elastic and phonon properties.

The electronic structure and density of states (DOS) of BaMnO₃ compound are studied in the framework of density functional theory (DFT) using the generalized gradient approximation (GGA) and local density approximation (LDA). A number of different exchange-correlation functionals including hybrid (PBE, PZ and BLYP) exchange techniques have been used. The results show that in ambient conditions, the compound has metallic structure. It has been found from DOS calculations that the overlapping of bands near the Fermi energy are mainly due to the 3d state of Mn atoms.