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Phonon study of zirconium oxide (zro2) by using (vtbfs) model

Author: 
Srivastava, U. C., Srivastava, M. P. and Gaurav, S.
Subject Area: 
Physical Sciences and Engineering
Abstract: 

Density functional theory (DFT) is currently the method of choice for first principles studies of crystalline materials, which depict fundamental issues of structure and properties of various phases of zirconia. But Lattice dynamics is one of the method by help of it the complete structure properties can be analyzed .So due to availability of experimental data author has motivated for the theoretical lattice dynamical study for ZrO2.In present communication is focused on theoretical study of structure analysis of ZrO2, with particular emphasis on vibrational phonon properties by use of van der Waals three-body force shell model (VTBFSM). Present model includes van der Waals interactions (VWI) and three-body interactions (TBI) in the frame work of both ion polarizable rigid shell model (RSM).The available Density functional theory (DFT) was used to optimize the crystal structure of ZrO2thereafter studied about the thermodynamic properties, dispersion relation and density of state (DOS) at the temperature of 300K and 1100Kcalculated by use of present theoretical model (VTBFSM) and Phonon-VASP software. The model predictions are found to be in reasonable for complete harmonic dynamical behavior of the crystals and well agreement with their experimental reported results (Togo et al., 2008; Tojo et al., 1999; Luo et al., 2009).

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