First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO3, R = La, Eu, Gd)
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applsci-10-04008-v2.pdf
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Author(s)
Faghihnasiri, Mahdi
Najafi, Vahid
Shayeganfar, Farzaneh
Ramazani, Ali
Date Issued
June 2020
Journal
Applied Sciences
Publisher
Multidisciplinary Digital Publishing Institute
Citation
Faghihnasiri, Mahdi et al. "First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO3, R = La, Eu, Gd)." Applied Sciences 10, 11 (June 2020): 4008 ©2020 Author(s)
Version
Final published version
Abstract
Current research aims to investigate the mechanical properties of rare earth perovskite ferrites (RFeO[subscript 3], R = La, Eu, Gd) utilizing density functional theory (DFT) calculations. Using the revised Perdew-Burke-Ernzerhof approximation for solids (PBEsol) approximation, the elastic constants, bulk, Young's, and shear modulus, Poisson's ratio, and anisotropic properties are calculated. The quantum theory of atoms in molecules (QTAIM) is employed to analyze the stability of chemical bonds in the structures subjected to an external loading. Based on these calculations, Fe-O and R-O bonds can be considered as nearly ionic, which is due to the large difference in electronegativity of R and Fe with O. Additionally, our results reveal that the charge density values of the Fe-O bonds in both structures remain largely outside of the ionic range. Finally, the mechanical response of LaFeO[subscript 3], EuFeO[subscript 3], and GdFeO[subscript 3] compounds to various cubic strains is investigated. The results show that in RFeO[subscript 3] by increasing the radius of the lanthanide atom, the mechanical properties of the material including Young's and bulk modulus increase.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
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DOI of Published Version
https://doi.org/10.3390/app10114008
