First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd)
Current research aims to investigate the mechanical properties of rare earth perovskite ferrites (RFeO<sub>3</sub>, R = La, Eu, Gd) utilizing density functional theory (DFT) calculations. Using the revised Perdew–Burke–Ernzerhof approximation for solids (PBEsol) approximation, the elasti...
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MDPI AG
2020-06-01
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| Online Access: | https://www.mdpi.com/2076-3417/10/11/4008 |
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| author | Mahdi Faghihnasiri Vahid Najafi Farzaneh Shayeganfar Ali Ramazani |
| author_facet | Mahdi Faghihnasiri Vahid Najafi Farzaneh Shayeganfar Ali Ramazani |
| author_sort | Mahdi Faghihnasiri |
| collection | DOAJ |
| description | Current research aims to investigate the mechanical properties of rare earth perovskite ferrites (RFeO<sub>3</sub>, 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<sub>3</sub>, EuFeO<sub>3</sub>, and GdFeO<sub>3</sub> compounds to various cubic strains is investigated. The results show that in RFeO<sub>3</sub> by increasing the radius of the lanthanide atom, the mechanical properties of the material including Young’s and bulk modulus increase. |
| first_indexed | 2024-03-10T19:16:29Z |
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| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T19:16:29Z |
| publishDate | 2020-06-01 |
| publisher | MDPI AG |
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| series | Applied Sciences |
| spelling | doaj.art-eb017d1e8e134c0aa5195426eb4eb8bc2023-11-20T03:23:33ZengMDPI AGApplied Sciences2076-34172020-06-011011400810.3390/app10114008First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd)Mahdi Faghihnasiri0Vahid Najafi1Farzaneh Shayeganfar2Ali Ramazani3Computational Materials Science Laboratory, Nano Research and Training Center, Tehran 19967-15433, IranComputational Materials Science Laboratory, Nano Research and Training Center, Tehran 19967-15433, IranDepartment of Energy Engineering and Physics, Amirkabir University of Technology, Tehran 15916-39675, IranDepartment of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USACurrent research aims to investigate the mechanical properties of rare earth perovskite ferrites (RFeO<sub>3</sub>, 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<sub>3</sub>, EuFeO<sub>3</sub>, and GdFeO<sub>3</sub> compounds to various cubic strains is investigated. The results show that in RFeO<sub>3</sub> by increasing the radius of the lanthanide atom, the mechanical properties of the material including Young’s and bulk modulus increase.https://www.mdpi.com/2076-3417/10/11/4008density functional theoryquantum theory of atoms in moleculesrare-earth ferritic perovskitemechanical propertiessound velocityDebye temperature |
| spellingShingle | Mahdi Faghihnasiri Vahid Najafi Farzaneh Shayeganfar Ali Ramazani First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd) Applied Sciences density functional theory quantum theory of atoms in molecules rare-earth ferritic perovskite mechanical properties sound velocity Debye temperature |
| title | First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd) |
| title_full | First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd) |
| title_fullStr | First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd) |
| title_full_unstemmed | First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd) |
| title_short | First-Principles Study of the Stabilization and Mechanical Properties of Rare-Earth Ferritic Perovskites (RFeO<sub>3</sub>, R = La, Eu, Gd) |
| title_sort | first principles study of the stabilization and mechanical properties of rare earth ferritic perovskites rfeo sub 3 sub r la eu gd |
| topic | density functional theory quantum theory of atoms in molecules rare-earth ferritic perovskite mechanical properties sound velocity Debye temperature |
| url | https://www.mdpi.com/2076-3417/10/11/4008 |
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