The first principle study of electronic and optical properties in rhombohedral BiAlO3

Perovskite has a rhombohedral structure (or hexagonal) with formula ABO3, while belonging to the space group of R3c (number #161). They are popular in applications of functional devices, exhibiting the superconducting, piezoelectric and ferroelectric properties. BiAlO3 was also employed in improving the structural and electrical properties of BNT-based ceramics, due to the large polarization in the Perovskite structure. Furthermore, such material has been added into the PbTiO3, PbZrO3 and BaTiO3