First principle study on pure BFO.

In reference to the first principle Density Functional Theory (DFT) using the Generalized gradient approximation and Perdew-Burke-Emzerhoff scheme, the structural, electronic, mechanical and optical properties of bismuth ferrite ceramics are studied. The optimized lattice parameter function of the hexagonal structure, the band structure, density of states, optical properties, independent elastic constants, that is young's, bulk and rigidity modulus and Poisson ratio are calculated using CASTEP module. [ABSTRACT FROM AUTHOR]