First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites
A comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigate...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2022-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0104191 |
| _version_ | 1798000141135773696 |
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| author | Mehedi Hasan Sharifa Nasrin M. Nazrul Islam A. K. M. Akther Hossain |
| author_facet | Mehedi Hasan Sharifa Nasrin M. Nazrul Islam A. K. M. Akther Hossain |
| author_sort | Mehedi Hasan |
| collection | DOAJ |
| description | A comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigated for their ground states under the same computational parameters. The computed lattice parameters in the ground state agreed with other theoretical studies. Elastic moduli, ductility or brittleness, elastic anisotropy, mechanical stability, and stiffness of solid materials are studied. Enthalpy (H), entropy (S), and free energy (F) were reported from the vibrational properties of the materials. The temperature-dependent heat capacity and Debye temperature are investigated. The electronic band structure as a function of energy, of different perovskite structures at the ground state, is also studied. From this study, the ABO3 perovskite has emerged as the most promising material for applications in optoelectronics, photonics, and mechanical and thermoelectric devices. |
| first_indexed | 2024-04-11T11:15:28Z |
| format | Article |
| id | doaj.art-bf0abe8ed4c94f84baf5cd45697092fd |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-11T11:15:28Z |
| publishDate | 2022-08-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-bf0abe8ed4c94f84baf5cd45697092fd2022-12-22T04:27:14ZengAIP Publishing LLCAIP Advances2158-32262022-08-01128085327085327-1610.1063/5.0104191First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskitesMehedi Hasan0Sharifa Nasrin1M. Nazrul Islam2A. K. M. Akther Hossain3General Education Department, City University, Dhaka, BangladeshDirectorate of Secondary and Higher Education, Ministry of Education, Government of the People’s Republic of Bangladesh, Dhaka, BangladeshDepartment of Physics, Bangladesh University of Engineering and Technology, Dhaka, BangladeshDepartment of Physics, Bangladesh University of Engineering and Technology, Dhaka, BangladeshA comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigated for their ground states under the same computational parameters. The computed lattice parameters in the ground state agreed with other theoretical studies. Elastic moduli, ductility or brittleness, elastic anisotropy, mechanical stability, and stiffness of solid materials are studied. Enthalpy (H), entropy (S), and free energy (F) were reported from the vibrational properties of the materials. The temperature-dependent heat capacity and Debye temperature are investigated. The electronic band structure as a function of energy, of different perovskite structures at the ground state, is also studied. From this study, the ABO3 perovskite has emerged as the most promising material for applications in optoelectronics, photonics, and mechanical and thermoelectric devices.http://dx.doi.org/10.1063/5.0104191 |
| spellingShingle | Mehedi Hasan Sharifa Nasrin M. Nazrul Islam A. K. M. Akther Hossain First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites AIP Advances |
| title | First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites |
| title_full | First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites |
| title_fullStr | First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites |
| title_full_unstemmed | First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites |
| title_short | First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites |
| title_sort | first principles insights into the electronic optical mechanical and thermodynamic properties of lead free cubic abo3 a ba ca sr b ce ti zr perovskites |
| url | http://dx.doi.org/10.1063/5.0104191 |
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