Eur. Phys. J. Plus (2022) 137: 313
https://doi.org/10.1140/epjp/s13360-022-02522-z

Regular Article

Quantum mechanical calculations on mechanical and elastic properties of cubic SrCeO₃ perovskite

¹ Department of Physics, School of Chemical Engineering and Physical Sciences, Lovely Professional University, 144411, Phagwara, Punjab, India
² Department of Physics, Govt. Maulana Azad Memorial, PG College, 180006, Jammu, India
³ Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli, Uttar Pradesh, India

^d vipsri27@gmail.com

Received: 9 December 2021
Accepted: 24 February 2022
Published online: 7 March 2022

Abstract

The perovskite structure is known for its unique electronic structure, and owing to the structure the diverse physical properties like magnetoresistance, thermoelectric, and magnetocaloric are significant. These materials belonging to the perovskite structure have Pm-3m symmetry. Further materials’ behavior under force for the design of tools, machines, and structures becomes significant to elucidate the strength of the materials. The strontium cerate (SrCeO₃) perovskite has been investigated for its electron density, elastic, and mechanical properties using density functional theory in WIEN2K code. The total energy calculations reveal that the compound follows Pm-3m symmetry with non-magnetic character. Further, the mechanical stability of SrCeO₃ has been confirmed by using the criteria of elastic constants and shear modulus. Consequently, mechanical parameters such as shear modulus, Young’s modulus, bulk modulus, anisotropy, and Poison ratio are estimated through elastic coefficients. The Cauchy pressure and B/G ratio show the material’s ductile characteristics. Furthermore, variations of elastic constants and moduli with pressure are also incorporated in the present study.