The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study

Md. Lokman Ali* , Md. Zahidur Rahaman

Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh Email address: lokman.cu12@gmail.com (Md. L. Ali)

*Corresponding author

Received: May 8, 2016; Accepted: May 20, 2016; Published: September 12, 2016

Abstract:

 The structural, elastic, electronic and optical properties of cubic SrVO3 perovskite have been investigated using the first principles pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the previous experimental and theoretical results. Using the energy-strain method, we obtained three independent elastic constants (C11, C12 and C44) and various elasticity parameters such as bulk modulus, Shear modulus, Young’s modulus, B/G, Poisson’s ratio and anisotropy factor. Our calculated results of elastic constants satisfy the structural stability criterion and the ductile/brittle of SrVO3 is predicted by Pugh’s criterion. The electronic band structure reveals metallic conductivity. Finally, the optical properties (reflectivity, dielectric function, refractive index, absorption spectrum, conductivity and energy loss spectrum) have been calculated and discussed.

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