TY  - 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 . .