Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds
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Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit inter...esting magnetic and electronic properties.
Кључне речи:
ScOCl / Scandium oxychloride / Ab initio / DFT / high temperature / ScClO / structure predictionИзвор:
Journal of Innovative Materials in Extreme Conditions, 2022, 3, 1, 19-29Финансирање / пројекти:
- Ministry of Education, Science, and Technological Development of the Republic of Serbia [Grant No. 1702201]
Институција/група
VinčaTY - JOUR AU - Fonović, Matej AU - Zagorac, Dejan AU - Pejić, Milan AU - Zagorac, Jelena B. AU - Schön, Christian J. PY - 2022 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10475 AB - Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties. T2 - Journal of Innovative Materials in Extreme Conditions T1 - Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds VL - 3 IS - 1 SP - 19 EP - 29 UR - https://hdl.handle.net/21.15107/rcub_vinar_10475 ER -
@article{ author = "Fonović, Matej and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Schön, Christian J.", year = "2022", abstract = "Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.", journal = "Journal of Innovative Materials in Extreme Conditions", title = "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds", volume = "3", number = "1", pages = "19-29", url = "https://hdl.handle.net/21.15107/rcub_vinar_10475" }
Fonović, M., Zagorac, D., Pejić, M., Zagorac, J. B.,& Schön, C. J.. (2022). Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions, 3(1), 19-29. https://hdl.handle.net/21.15107/rcub_vinar_10475
Fonović M, Zagorac D, Pejić M, Zagorac JB, Schön CJ. Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):19-29. https://hdl.handle.net/21.15107/rcub_vinar_10475 .
Fonović, Matej, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Schön, Christian J., "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):19-29, https://hdl.handle.net/21.15107/rcub_vinar_10475 .