ISSN:
1434-6036
Keywords:
PACS. 71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1140/epjb/e2003-00086-6
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