Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Computer simulations of physical properties of strongly correlated system based on chalcogenide Xn(PY3)m crystals

2016/21/N/ST3/00461

Keywords:

computer simulations semiconductors chalcogenide crystals vacancies DFT Raman Spectroscopy UV-vis spectroscopy

Descriptors:

  • ST3_7: Spintronics
  • ST6_12: Scientific computing, simulation and modelling tools
  • ST3_5: Physical properties of semiconductors and insulators

Panel:

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

Host institution :

Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie, Wydział Nauk Ścisłych, Przyrodniczych i Technicznych

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Tetiana Babuka 

Number of co-investigators in the project: 2

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

Amount awarded: 122 400 PLN

Project start date (Y-m-d): 2017-02-06

Project end date (Y-m-d): 2020-08-05

Project duration:: 42 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. VASP - program obliczeniowy (18 000 PLN)

Information in the final report

  • Publication in academic press/journals (6)
  1. Nature of thermoelectric properties formation in defected Sn2P2S6 chalcogenide crystals
    Authors:
    Tetiana Babuka, Konstantin Glukhov, Anton Kohutych, Yulian Vysochanskii and Malgorzata Makowska-Janusik
    Academic press:
    CrystEngComm (rok: 2020, tom: 22, strony: 2336-2349), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C9CE02017A - link to the publication
  2. Layered CuInP2S(Se)6 ferrielectric crystals - a study from the first principles
    Authors:
    T. Babuka, K. Glukhov, Yu. Vysochanskii, M. Makowska-Janusik
    Academic press:
    Phase Transitions (rok: 2019, tom: 92, strony: 440-450), Wydawca: Taylor & Francis Group
    Status:
    Published
    DOI:
    10.1080/01411594.2019.1587439 - link to the publication
  3. Raman study of a magnetic phase transition in the MnPS3 single crystal
    Authors:
    A. V. Peschanskii, T. Ya. Babuka, K. E. Glukhov, M. Makowska-Janusik, S. L. Gnatchenko, and Yu. M. Vysochanskii
    Academic press:
    Low Temp. Phys (rok: 2019, tom: 45, strony: 1082), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5125909 - link to the publication
  4. Electronic and vibrational properties of pure MnPS3 crystal: Theoretical and experimental investigation
    Authors:
    T.Babuka, M.Makowska-Janusik, A.V.Peschanskii, K.E.Glukhov, S.L.Gnatchenko, Yu.M.Vysochanskii
    Academic press:
    Computational Materials Science (rok: 2020, tom: 177, strony: 109592), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.commatsci.2020.109592 - link to the publication
  5. New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn2P2S6 crystal
    Authors:
    T. Babuka, K. Glukhov, Y. Vysochanskii and M. Makowska-Janusik
    Academic press:
    RSC Advances (rok: 2017, tom: 7, strony: 27770–27779), Wydawca: Online only: ISSN 2046-2069
    Status:
    Published
    DOI:
    10.1039/C7RA00682A - link to the publication
  6. Structural, electronic, vibration and elastic properties of the layered AgInP2S6 semiconducting crystal – DFT approach
    Authors:
    T. Babuka, K. Glukhov, Yu. Vysochanskii, M. Makowska-Janusik
    Academic press:
    RSC Advances (rok: 2018, tom: 8(13), strony: 6965-6977), Wydawca: Online only: ISSN 2046-2069
    Status:
    Published
    DOI:
    10.1039/C7RA13519J - link to the publication

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