Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach
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Autori
Zagorac, Jelena B.Zagorac, Dejan
Zarubica, Aleksandra R.
Schoen, J. Christian
Djuris, Katarina
Matović, Branko
Članak u časopisu (Objavljena verzija)
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We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.
Izvor:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2014, 70, 809-819Finansiranje / projekti:
- Sinteza, procesiranje i karakterizacija nanostrukturnih materijala za primenu u oblasti energije, mehaničkog inženjerstva, zaštite životne stredine i biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1107/S2052520614013122
ISSN: 0108-7681; 1600-5740
PubMed: 25274514
WoS: 000342908300005
Scopus: 2-s2.0-84907779880
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VinčaTY - JOUR AU - Zagorac, Jelena B. AU - Zagorac, Dejan AU - Zarubica, Aleksandra R. AU - Schoen, J. Christian AU - Djuris, Katarina AU - Matović, Branko PY - 2014 UR - https://vinar.vin.bg.ac.rs/handle/123456789/150 AB - We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3. T2 - Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials T1 - Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach VL - 70 SP - 809 EP - 819 DO - 10.1107/S2052520614013122 ER -
@article{ author = "Zagorac, Jelena B. and Zagorac, Dejan and Zarubica, Aleksandra R. and Schoen, J. Christian and Djuris, Katarina and Matović, Branko", year = "2014", abstract = "We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.", journal = "Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials", title = "Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach", volume = "70", pages = "809-819", doi = "10.1107/S2052520614013122" }
Zagorac, J. B., Zagorac, D., Zarubica, A. R., Schoen, J. C., Djuris, K.,& Matović, B.. (2014). Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 70, 809-819. https://doi.org/10.1107/S2052520614013122
Zagorac JB, Zagorac D, Zarubica AR, Schoen JC, Djuris K, Matović B. Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 2014;70:809-819. doi:10.1107/S2052520614013122 .
Zagorac, Jelena B., Zagorac, Dejan, Zarubica, Aleksandra R., Schoen, J. Christian, Djuris, Katarina, Matović, Branko, "Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach" in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 70 (2014):809-819, https://doi.org/10.1107/S2052520614013122 . .