Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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The effect of doping and hydrostatic pressure on selected properties of perovskite oxides - first-principles calculations

2016/21/D/ST3/03444

Keywords:

Ferroelectrics phase transitions multiferroics density functional theory

Descriptors:

  • ST3_6: Macroscopic quantum phenomena: superconductivity, superfluidity, etc.
  • ST3_18:
  • ST3_5: Physical properties of semiconductors and insulators

Panel:

ST3 - Condensed matter physics: structure, electronic properties, fluids, nanosciences, biological physics

Host institution :

Instytut Fizyki Molekularnej Polskiej Akademii Nauk

woj. wielkopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Jakub Kaczkowski 

Number of co-investigators in the project: 2

Call: SONATA 11 - announced on 2016-03-15

Amount awarded: 178 800 PLN

Project start date (Y-m-d): 2017-01-24

Project end date (Y-m-d): 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]

  1. Klaster obliczeniowy (6 702 PLN)

Information in the final report

  • Publication in academic press/journals (8)
  1. 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 (rok: 2019, tom: 134, strony: 225-237), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jpcs.2019.06.009 - link to the publication
  2. The structural and vibrational properties of selected BiFeO3 polymorphs under pressure: a first principles study
    Authors:
    Jakub Kaczkowski
    Academic press:
    Journal of Physics and Chemistry of Solids , Wydawca: Elsevier
    Status:
    Submitted
    DOI:
    brak - link to the publication
  3. 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 (rok: 2017, tom: 726, strony: 737-750), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jallcom.2017.08.030 - link to the publication
  4. 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 (rok: 2018, tom: 152, strony: 183-191), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.commatsci.2018.05.043 - link to the publication
  5. Comparative density functional studies of BiMO3 polymorphs (M = Al, Ga, In) based on LDA, GGA, and meta-GGA functionals
    Authors:
    Iwona Płowaś-Korus, Jakub Kaczkowski
    Academic press:
    New Journal of Chemistry , Wydawca: Royal Society of Chemistry
    Status:
    Submitted
    DOI:
    brak - link to the publication
  6. 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 (rok: 2022, tom: 548, strony: 168984), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jmmm.2021.168984 - link to the publication
  7. 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 (rok: 2021, tom: 12, strony: 6613-6621), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.1c01798 - link to the publication
  8. 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 (rok: 2021, tom: 23, strony: 8571-8584), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D0CP06157C - link to the publication

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