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Theoretical structure determination of κ –Al2O3 phase by first principle

S. J. MOUSAVI1,*

Affiliation

  1. Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran

Abstract

The aim of this work was to investigate possible structure models of κ–Al2O3 phase. In order to identify all the possible structure models a notation for the different positions in the unit cell was developed. The calculation for determining most stable structure model for κ–Al2O3 was performed by first principles study within density functional theory using full potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA). The stacking of the oxygen ion plans in the (001) direction is most definitely as ABAC sequence. The calculated results for bulk modules, total energy, band gap and total density of state show that the aluminum ions (lower case) which are between oxygen layers and must be in the octahedral positions as         Ac c Bc c Ab b Cb b stacking sequence..

Keywords

Density functional theory, bulk modulus, Energy gap, Total energy.

Submitted at: Nov. 20, 2013
Accepted at: July 10, 2014

Citation

S. J. MOUSAVI, Theoretical structure determination of κ –Al2O3 phase by first principle, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 7-8, pp. 854-858 (2014)