TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Fonović, Matej
AU  - Pejić, Milan
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10455
AB  - Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach
VL  - 648
IS  - 23
SP  - e202200198
DO  - 10.1002/zaac.202200198
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Fonović, Matej and Pejić, Milan and Schön, Johann Christian",
year = "2022",
abstract = "Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach",
volume = "648",
number = "23",
pages = "e202200198",
doi = "10.1002/zaac.202200198"
}

Zagorac, D., Zagorac, J. B., Fonović, M., Pejić, M.,& Schön, J. C.. (2022). Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie, 648(23), e202200198.
https://doi.org/10.1002/zaac.202200198

Zagorac D, Zagorac JB, Fonović M, Pejić M, Schön JC. Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie. 2022;648(23):e202200198.
doi:10.1002/zaac.202200198 .

Zagorac, Dejan, Zagorac, Jelena B., Fonović, Matej, Pejić, Milan, Schön, Johann Christian, "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach" in Zeitschrift für anorganische und allgemeine Chemie, 648, no. 23 (2022):e202200198,
https://doi.org/10.1002/zaac.202200198 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Schön, Johann Christian
AU  - Matović, Branko
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9076
AB  - Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.
T2  - Journal of Phase Equilibria and Diffusion
T1  - Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining
VL  - 41
IS  - 4
SP  - 538
EP  - 549
DO  - 10.1007/s11669-020-00823-3
ER  - 

@article{
author = "Zagorac, Jelena B. and Schön, Johann Christian and Matović, Branko and Škundrić, Tamara and Zagorac, Dejan",
year = "2020",
abstract = "Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.",
journal = "Journal of Phase Equilibria and Diffusion",
title = "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining",
volume = "41",
number = "4",
pages = "538-549",
doi = "10.1007/s11669-020-00823-3"
}

Zagorac, J. B., Schön, J. C., Matović, B., Škundrić, T.,& Zagorac, D.. (2020). Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining. in Journal of Phase Equilibria and Diffusion, 41(4), 538-549.
https://doi.org/10.1007/s11669-020-00823-3

Zagorac JB, Schön JC, Matović B, Škundrić T, Zagorac D. Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining. in Journal of Phase Equilibria and Diffusion. 2020;41(4):538-549.
doi:10.1007/s11669-020-00823-3 .

Zagorac, Jelena B., Schön, Johann Christian, Matović, Branko, Škundrić, Tamara, Zagorac, Dejan, "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining" in Journal of Phase Equilibria and Diffusion, 41, no. 4 (2020):538-549,
https://doi.org/10.1007/s11669-020-00823-3 . .