Abstract

In this work, the structure and density of state of α-Al2O3 were theoretically investigated. The calculations have been performed using a Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) whit various approximations using WIEN2k package. The calculated band structure shows a direct band gap 6.3eV at the point in the Brillouin zone. The calculated band structure is in good agreement with theoretical and experimental results.

Keywords

• Density functional theory
• Band gap
• FP-LAPW
• GGA