The effect of doping and hydrostatic pressure on selected properties of perovskite oxides - first-principles calculations
2016/21/D/ST3/03444
Keywords
Descriptors
- ST3_6: Dynamika sieci krystalicznych
- ST3_18: Przejścia fazowe, równowaga faz
- ST3_5: Własności elektronowe materiałów i transportu
Panel
ST3 – Condensed matter physics: structure, electronic properties, fluids, nanosciences, biological physics
Host institution
Instytut Fizyki Molekularnej PAN
Voivodeship: wielkopolskie
Principal investigator (from the host institution)
Number of co-investigators in the project: 2
Call
SONATA 11 – announced on 2016-03-15
- Amount awarded
- 178 800 PLN
- Project start date
- 2017-01-24
- Project end date
- 2021-11-23
- Project duration
- 58 months (the same as in the proposal)
- Project status
- Project settled
Project description
Download the project description in a pdf file
Note — project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Equipment purchased [PL]
- Klaster obliczeniowy. Cost: 6 702 PLN
Information in the final report
Publication in academic press/journals (6)
-
First principles study of phase stability and ferroelectric properties of Bi1-xRExFeO3 (RE = Y, La) solid solutions
- Authors:
- J. Kaczkowski
- Academic press:
- Computational Materials Science (year: 2018, volume: 152, pages: 183-191), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.commatsci.2018.05.043 – link to the publication
-
Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U
- Authors:
- J. Kaczkowski, M. Pugaczowa-Michalska, I. Płowaś-Korus
- Academic press:
- Physical Chemistry Chemical Physics (year: 2021, volume: 23, pages: 8571-8584), Publisher: Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/D0CP06157C – link to the publication
-
First-principles study of structural, electronic, ferroelectric, and vibrational properties of BiInO3 under high pressure
- Authors:
- J. Kaczkowski
- Academic press:
- Journal of Physics and Chemistry of Solids (year: 2019, volume: 134, pages: 225-237), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.jpcs.2019.06.009 – link to the publication
-
The Vibrational and Thermodynamic Properties of CsPbI3 Polymorphs: An Improved Description Based on the SCAN meta-GGA Functional
- Authors:
- Jakub Kaczkowski, Iwona Płowaś-Korus
- Academic press:
- The Journal of Physical Chemistry Letters (year: 2021, volume: 12, pages: 6613-6621), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpclett.1c01798 – link to the publication
-
Effect of chemical and hydrostatic pressure on electronic structure of BiPd2O4: A first-principles study
- Authors:
- J. Kaczkowski, A. Jezierski
- Academic press:
- Journal of Alloys and Compounds (year: 2017, volume: 726, pages: 737-750), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.jallcom.2017.08.030 – link to the publication
-
Isovalent cation ordering in Bi-based double perovskites: A density functional analysis
- Authors:
- J. Kaczkowski, M. Pugaczowa-Michalska, I. Płowaś-Korus
- Academic press:
- Journal of Magnetism and Magnetic Materials (year: 2022, volume: 548, pages: 168984), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.jmmm.2021.168984 – link to the publication