Structural, mechanical, electronic, and anisotropic properties of niobium-doped strontium ferrite: first-principle calculations
| العنوان: | Structural, mechanical, electronic, and anisotropic properties of niobium-doped strontium ferrite: first-principle calculations |
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| المؤلفون: | Jibon Krishna Modak, Rasheduzzaman, Md. Zahid Hasan, M. A. Rayhan, Khandaker Monower Hossain, S.K. Mitro |
| المصدر: | Applied Physics A. 127 |
| بيانات النشر: | Springer Science and Business Media LLC, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | 010302 applied physics, Materials science, Condensed matter physics, Fermi level, Doping, 02 engineering and technology, General Chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Poisson's ratio, symbols.namesake, 0103 physical sciences, symbols, Density of states, Ferrite (magnet), General Materials Science, Density functional theory, 0210 nano-technology, Electronic band structure, Anisotropy |
| الوصف: | In this research, the various physical properties of Nb-doped SrFeO3 were investigated using the density functional theory (DFT), which was not experimentally investigated and reported in the previous literature. This is the first detailed theoretical study about these properties of this doped system. The calculated lattice parameters exhibited excellent conformity with the experimental data. In addition, the structural and mechanical stability of the studied compound was confirmed by the negative value of formation enthalpy and elastic constants (fulfilled the Born stability criteria), respectively. The metallic nature of SrFe0.5Nb0.5O3 was revealed by their band structure and the density of states. A strong hybridization was observed among Fe-3d, Nb-4p, and O-2p states at the Fermi level, reflecting the covalent bonding of Fe/Nb–O. Furthermore, the mechanical properties including the elastic moduli, Poisson ratio, Pugh’s ratio, hardness, and machinability index of SrFe1-xNbxO3 (x = 0.4, 0.5, and 0.6), were also studied in depth, and showed considerable effects of doping. Finally, a high level of anisotropy was noticed for SrFe0.5Nb0.5O3. Therefore, our simulation output clearly illustrated the influence of Nb doping in the theoretical results of the physical properties of the presently studied strontium ferrite. |
| تدمد: | 1432-0630 0947-8396 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::996724be3252508a92577d59234de5c8 https://doi.org/10.1007/s00339-020-04219-5 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........996724be3252508a92577d59234de5c8 |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Springer Verlag. | تدمد: | 14320630 09478396 |
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