Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials
Nazia Erum, Javed Ahmad
Abstract
In this manuscript, theoretical work has been done on series of cubic perovskites RbVF3, RbMnF3, RbFeF3, RbCoF3, RbNiF3, RbCuF3, and RbZnF3. The main focus is on to compute structural, elastic and mechanical properties of cubic materials. All subjected computational results are collected by using Linearized Augmented Plane Wave (FP-LAPW) method using Density Function Theory (DFT). The calculated structural parameters including initial geometry optimization, energy minimization calculations, and total energy values reasonably agree with the previous work. The elastic properties contain C11 (for length), C12 (for volume) and C44 (for shape). These constants are used for calculations of different parameters to discuss mechanical properties. The results show that series of RbMF3 (V, Mn, Fe, Co, Ni, Cu and Zn) contains metallic bonding and anisotropic behavior. The temperature increases from RbVF3 to RbZnF3.These materials are ductile by nature. However, among all materials, RbZnF3 is the hardest material and also contains highest melting temperature. Hence by calculating these useful elasto-mechanical results they can be applicable in various devices for technological benefits so the current investigation signifies that these calculations provide a baseline for new researchers to establish further work. Received: 7 April 2023 | Revised: 30 May 2023 | Accepted: 2 June 2023 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. Data Availability Statement Data sharing is not applicable to this article as no new data were created or analyzed in this study.