Calculation of electronic structure and density of state for BaTiO3
The electronic structure, density of state (DOS) and electronic density of state inparaelectric cubic crystal Ba TiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
Isfahan University of Technology
2002-12-01
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Series: | Iranian Journal of Physics Research |
Subjects: | |
Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-234&slc_lang=en&sid=1 |
Summary: | The electronic structure, density of state (DOS) and electronic density of state inparaelectric cubic crystal Ba TiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA) by the WIEN2K package. The results show a direct band gap of 1.8 eV at the point in the Brillouin zone. The calculated band structure and density of state of BaTiO3 are in good agreement with theoretical and experimental results. |
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ISSN: | 1682-6957 |