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Investigation of Electronic, Elastic and Dynamic Properties of AgNbO3 and AgTaO3 under Pressure: Ab Initio Calculation

DOI: 10.4236/wjcmp.2023.132004, PP. 57-77

Keywords: Electronic Structure, Elastic Constants, Born Effective Charges, Dynamic Properties, AgNbO3, AgTaO3

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Based on the density functional theory within the local density approximation (LDA), we studied the electronic, elastic, and dynamic properties of AgNbO3 and AgTaO3 compounds under pressure. The elastic constants, optic and static dielectric constants, born effective charges, and dynamic properties of AgNbO3 and AgTaO3 in cubic phase were studied as pressure dependences with the ab initio method. For these compounds, we have also calculated the bulk modulus, Young’s modulus, shear modulus, Vickers hardness, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature from the obtained elastic constants. In addition, the brittleness and ductility properties of these compounds were estimated from Poisson’s ratio and Pugh’s rule (G/B). Our calculated values also show that AgNbO3 (0.37) and AgTaO3 (0.39) behave as ductile materials and steer away from brittleness by increasing pressure. The calculated values of Vicker hardness for both compounds indicate that they are soft materials. The results show that band gaps, elastic constants, elastic modules, and dynamic properties for both compounds are sensitive to pressure changes. We have also made some comparisons with related experimental and theoretical data that is available in the literature.


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