https://doi.org/10.1140/epjb/e2003-00086-6
Band structure of tetragonal BaTiO3
1
Department of Physics, University of Shahid Chamran, Ahvaz, Iran
2
Department of Physics, Ferdowsi University of Mashhad, PO Box 1436, 91775 Mashhad, Iran
Corresponding author: a salehihamid@yahoo.com
Received:
11
December
2002
Revised:
3
February
2003
Published online:
1
April
2003
The electronic structure, total density of states DOS and electronic density in ferroelectric tetragonal crystal BaTiO3 are studied using WIEN2k package. This employs the full potential-linearized augmented plan wave FP-LAPW method in the framework of the density functional theory DFT with the generalized gradient approximation (GGA). The results show an indirect band gap of 2.30 eV at the Γ point in the Brillouin zone. The calculated band structure and density of states of BaTiO3 agree with the previous experimental and theoretical results, as do the charge distribution and the prediction of the nature of the chemical bonding.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
