%0 Journal Article
%T Investigation of Electronic, Elastic and Dynamic Properties of AgNbO<sub>3</sub> and AgTaO<sub>3</sub> under Pressure: Ab Initio Calculation
%A Sevket Simsek
%J World Journal of Condensed Matter Physics
%P 57-77
%@ 2160-6927
%D 2023
%I Scientific Research Publishing
%R 10.4236/wjcmp.2023.132004
%X Based on the density functional theory within the local density
approximation (LDA), we studied the electronic, elastic, and dynamic properties
of AgNbO<sub>3</sub> and AgTaO<sub>3</sub> compounds under pressure. The
elastic constants, optic and static dielectric constants, born effective
charges, and dynamic properties of AgNbO<sub>3</sub> and AgTaO<sub>3</sub> 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 <span>(G/B). Our calculated values also show that AgNbO<sub>3</sub> (0.37) and
AgTaO<sub>3</sub> (0.39) </span>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.
%K Electronic Structure
%K Elastic Constants
%K Born Effective Charges
%K Dynamic Properties
%K AgNbO&lt
%K sub&gt
%K 3&lt
%K /sub&gt
%K AgTaO&lt
%K sub&gt
%K 3&lt
%K /sub&gt
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=125482