Band structure of tetragonal BaTiO <Emphasis Type="Bold">3</Emphasis> |
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| Authors: | H Salehi N Shahtahmasebi SM Hosseini |
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| Institution: | (1) Department of Physics, University of Shahid Chamran, Ahvaz, Iran, IR;(2) Department of Physics, Ferdowsi University of Mashhad, PO Box 1436, 91775 Mashhad, Iran, IR |
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| 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.
Received 11 December 2002 / Received in final form 3 February 2003 Published online 1st April 2003
RID="a"
ID="a"e-mail: salehihamid@yahoo.com |
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| Keywords: | PACS 71 15 Mb Density functional theory local density approximation gradient and other corrections |
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