THE STRUCTURAL MCHANICAL, VIBRATIONAL AND ELECTRONIC PROPERTIES OF KNb03 PEROVSKITE USING DENSITY FUNCTION THEORY
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Abstract
In my work the mechanical, structural, vibration, and electronic properties of knbo3 perovskite using density functional theory (DFT). the aim of this research is to provide understanding of its characteristics and potential applications in felToelectlic devices.
In agreement with previously published theoretical values, Phonon dispersion analysis was conducted to assess the dynamical stability and vibrational behaviour of the crystal. In addition, the electronic band structure and density of states (DOS) were anaIyzed to understand the nature of its bonding and band gap. This work gave explanation to the computational techniques used and offer a rigid understanding of the structural, mechanical, and electrical properties of K
Nb03 perovskite.
In agreement with previously published theoretical values, Phonon dispersion analysis was conducted to assess the dynamical stability and vibrational behaviour of the crystal. In addition, the electronic band structure and density of states (DOS) were anaIyzed to understand the nature of its bonding and band gap. This work gave explanation to the computational techniques used and offer a rigid understanding of the structural, mechanical, and electrical properties of K
Nb03 perovskite.
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