Title :
Calculation of electronic structure and electronic density of dielectric BaTiO3
Author :
Salehi, H. ; Hosseini, S.M. ; Shahtahmasebi, N.
Author_Institution :
Dept. of Phys., Shahid Chamran Univ., Ahvaz, Iran
Abstract :
The electronic structure and electron density, in tetragonal crystal BaTiO3 are studied using full potential-linearized augmented plane wave method in the framework density functional theory with the generalized gradient approximation. The results show a direct band gap of 2.3 eV at the Γ point in the Brillouin zone. The electron density distribution indicated that the bond between Ba and TiO3 is often ionic and bond between Ti and O is covalent.
Keywords :
APW calculations; Brillouin zones; barium compounds; bonds (chemical); crystal structure; density functional theory; electron density; energy gap; ferroelectric materials; ferroelectric transitions; BaTiO3; Brillouin zone; covalent bond; density functional theory; dielectric BaTiO3; direct band gap; electronic density; electronic structure calculation; full potential-linearized augmented plane wave method; generalized gradient approximation; ionic bond; tetragonal crystal BaTiO3; Dielectrics; Eigenvalues and eigenfunctions; Electrons; Ferroelectric materials; Lattices; Polarization; Schrodinger equation; Shape; Structural engineering; Wave functions;
Conference_Titel :
Properties and Applications of Dielectric Materials, 2003. Proceedings of the 7th International Conference on
Print_ISBN :
0-7803-7725-7
DOI :
10.1109/ICPADM.2003.1218517
