Calculation the electronic structure of KNbO3 in cubic phase by using Full Potential-Linearized augmented plan wave method

Document Type : supplement

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Abstract

In this paper the electronic structure of KNbO3 such as lattice constant, bulk modulus, the first pressure derivative of the bulk modulus and Compressibility have been studied. The calculations have been performed using a Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) by WIEN2k package with LDA, GGA96، GGA91 approximations for the exchange and correlation potential terms. Calculated band gap for KNbO3 in the best approximation is equal to 2.21 eV for direct and 1.42 eV for indirect. The results show that the calculation using by GGA approximation has the better agreements with the other theoretical and experimental approximations.

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Journal of Research on Many-body Systems
Volume 6, Special Issue (2)
The Conference on Many-Body Systems (Bulk and Nano-scale). K. N. Toosi University of Technology, 12 November 2015
December 2016
Pages 33-39

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History

  • Receive Date: 03 February 2016
  • Revise Date: 28 May 2016
  • Accept Date: 19 December 2016

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