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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Influence of substitution of rare earth and transition metals on the electronic, magnetic, ferroelectric and optical properties of multiferroics- ab-initio calculations

2011/01/B/ST3/02212

Keywords:

electronic structure magnetic ferroelectric optical properties ab-initio calculations multiferroics

Descriptors:

  • ST3_7: Spintronics
  • ST3_11: Mesoscopic physics
  • ST3_18:

Panel:

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

Host institution :

Instytut Fizyki Molekularnej PAN

woj. wielkopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Andrzej Jezierski 

Number of co-investigators in the project: 7

Call: OPUS 1 - announced on 2011-03-15

Amount awarded: 780 000 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2015-11-30

Project duration:: 48 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Oprogramowanie (Licencja Programu Phonon 5.11 dla Linuxa) (11 000 PLN)
  2. Drukarka Xerox Phaser.
  3. Licencja Program PAKIET CRYSTAL09,MPP,CRYSCOR.
  4. Oprogramowanie ( Licencja Programu VASP 5.3) (8 500 PLN)
  5. Serwer obliczeniowy ( Actina Solar) (237 500 PLN)
  6. Oprogramowanie ( Wien2k, FPLO, ASW) (3 szt.) (6 000 PLN)
  7. Serwer obliczeniowy ( Intel I7) (7 000 PLN)
  8. Licencja na Program ADF na 3 lata.

Information in the final report

  • Publication in academic press/journals (22)
  • Articles in post-conference publications (15)
  1. Electronic Structure and Magnetic Properties of (Co1-xTMx)3V2O8 ( TM=Mn,Mg and Zn) Compounds
    Authors:
    A.Jezierski, J. Kaczkowski, R. Szymczak, H. Szymczak
    Academic press:
    Ferroelectrics (rok: 2014, tom: 461, strony: 76-84), Wydawca: Taylor Francis
    Status:
    Published
    DOI:
    10.1080/00150193.2014.889976 - link to the publication
  2. Electronic and Magnetic Properties of BiFeO3: Gd3+
    Authors:
    M. Pugaczowa-Michalska, J. Kaczkowski, A. Jezierski
    Academic press:
    Ferroelectrics (rok: 2014, tom: 461, strony: 85-91), Wydawca: Taylor Francis
    Status:
    Published
    DOI:
    10.1080/00150193.2014.889977 - link to the publication
  3. Electronic structure of BiFeO3 in different crystal phases
    Authors:
    J. Kaczkowski, M. Pugaczowa-Michalska, A.Jezierski
    Academic press:
    Acta Phys. Polon. A (rok: 2015, tom: 127, strony: 266-268), Wydawca: Instytut Fizyki PAN, Warszawa
    Status:
    Published
    DOI:
    10.12693/APhysPolA.127.266 - link to the publication
  4. Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods
    Authors:
    A.Jezierski, A. Szytuła
    Academic press:
    J. Solid State Chemistry (rok: 2016, tom: 234, strony: 48-54), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jssc.2015.11.003 - link to the publication
  5. Electronic structure and lattice dynamics of rhombohedral BiAlO3 from first-principles
    Authors:
    J. Kaczkowski
    Academic press:
    Material Chemistry and Physics (rok: 2016, ), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.1016/j.matchemphys.2016.04.045 - link to the publication
  6. Magnetic properties and stability of Cu3V2O8 compound in the different phases
    Authors:
    A. Jezierski
    Academic press:
    J. Magnetism and Magnetic Materials (rok: 2016, ), Wydawca: Elsevier
    Status:
    Submitted
  7. Electronic structure of the heavy fermion superconductor Ce2PdIn8: Experiment and calculations
    Authors:
    M. Werwiński, A.Szajek, A.Ślebarski, D. Kaczorowski
    Academic press:
    J. Alloys and Compounds (rok: 2015, tom: 647, strony: 605-611), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jallcom.2015.05.143 - link to the publication
  8. Ab-initio study of electronic structure and thermodynamic properties of aurates BaAu2O4 and SrAu2O4
    Authors:
    A.Jezierski, J. Kaczkowski
    Academic press:
    Solid State Communications (rok: 2016, tom: 229, strony: 45580), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.ssc.2015.12.010 - link to the publication
  9. Electronic Structure of Zn3V2O8 and Mg3V2O8
    Authors:
    J. Kaczkowski, A.Jezierski
    Academic press:
    Ferroelectrics (rok: 2014, tom: 461, strony: 92-98), Wydawca: Taylor Francis
    Status:
    Published
    DOI:
    10.1080/00150193.2014.889996 - link to the publication
  10. Electronic structure and optical properties of Ce1-xLaxPtIn (0
    Authors:
    A.Jezierski, A. Szytuła
    Academic press:
    Acta Phys. Polon A (rok: 2016, tom: 129, strony: 109-112), Wydawca: Institute of Physics PAS
    Status:
    Published
    DOI:
    10.12693/APhysPolA.129.109 - link to the publication
  11. Electronic Structure of the Cubic Perovskites BiMO3 ( M=Al,Ga,In,Sc)
    Authors:
    J.Kaczkowski, A.Jezierski
    Academic press:
    Acta Physica Polonica A (rok: 2013, tom: 124, strony: 852-854), Wydawca: IF PAN Warszawa
    Status:
    Published
    DOI:
    10.12693/APhysPolA.124.852 - link to the publication
  12. Electronic structure and thermodynamic properties of platinum-lead oxides PbPt2O4 and Pb2PtO4 by ab-initio methods
    Authors:
    A.Jezierski, J. Kaczkowski
    Academic press:
    Phase Transitions (rok: 2016, ), Wydawca: Taylor &Francis Group
    Status:
    Published
    DOI:
    10.1080/01411594.2016.1146953 - link to the publication
  13. Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium (III) fluoride
    Authors:
    A. Shyichuk, M. Runowski, S. Lis, J. Kaczkowski, A.Jezierski
    Academic press:
    Computational Chemistry (rok: 2015, tom: 36, strony: 193-199), Wydawca: Wiley Online Library
    Status:
    Published
    DOI:
    10.1002/jcc.23789 - link to the publication
  14. DFT+U studies of triclinic phase of BiNiO3 and La-substituted BiNiO3
    Authors:
    M. Pugaczowa-Michalska, J. Kaczkowski
    Academic press:
    Comp. Mat. Science (rok: 2016, ), Wydawca: Elsevier
    Status:
    Submitted
  15. Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO4
    Authors:
    M. Werwiński, J. Kaczkowski, P. Leśniak, W.L. Malinowski, A. Szajek, A. Szczeszak, S. Lis
    Academic press:
    Comp. Mat. Science (rok: 2016, tom: 117, strony: 98-102), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.commatsci.2016.01.038 - link to the publication
  16. Bonding analysis of BiFeO3 substituted by Gd3+
    Authors:
    M. Pugaczowa-Michalska, J. Kaczkowski
    Academic press:
    Acta Phys. Polon. A (rok: 2015, tom: 127, strony: 362-364), Wydawca: Instytut Fizyki PAN, Warszawa
    Status:
    Published
    DOI:
    10.12693/APhys.PolA127.362 - link to the publication
  17. Electronic Structure and Magnetic Properties of La1-xCexPb3 and La1-xPrxPb3 Alloys
    Authors:
    A.Jezierski, J. Kaczkowski,T. Cichorek
    Academic press:
    Acta Physica Polonica A (rok: 2014, tom: 125, strony: 111-114), Wydawca: IF PAN Warszawa
    Status:
    Published
    DOI:
    10.12693/APhysPolA.125.111 - link to the publication
  18. Electronic structure and lattice dynamics of orthorhombic BiGaO3
    Authors:
    J. Kaczkowski
    Academic press:
    J. Alloys and Compounds (rok: 2014, tom: 613, strony: 175-180), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jallcom.2014.06.025 - link to the publication
  19. Electronic structure and thermodynamic properties of Cu3V2O8 compound
    Authors:
    A.Jezierski, J.Kaczkowski
    Academic press:
    Phase Transitions (rok: 2015, tom: 88, strony: 970-978), Wydawca: Taylor&Francis
    Status:
    Published
    DOI:
    10.1080/01411594.2015.1007056 - link to the publication
  20. Electronic structure and thermodynamic properties of RNi5Sn (R=La,Ce,Pr,Nd) compounds
    Authors:
    A.Jezierski, J.Kaczkowski, A.Szytuła
    Academic press:
    Acta Phys. Polon.A (rok: 2015, tom: 127, strony: 257-259), Wydawca: Instytut Fizyki PAN Warszawa
    Status:
    Published
    DOI:
    10.12693/APhysPolA.127.257 - link to the publication
  21. First principles calculations of electronic structure and magnetic properties
    Authors:
    M. Werwinski, A. Szajek, J.A. Morkowski
    Academic press:
    Computational Metarial Science (rok: 2014, tom: 81, strony: 402-409), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.commatsi.2013.07.049 - link to the publication
  22. First-principles study of structural, electronic, and ferroelectric properties of rare-earth-doped BiFeO3
    Authors:
    M. Pugaczowa-Michalska, J. Kaczkowski
    Academic press:
    J. Mater. Sci (rok: 2015, tom: 50, strony: 6227-6235), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s10853-015-9183-x - link to the publication
  1. Band structure, magnetic and thermodynamic properties of RNi5Sn (R=La, Ce, Nd and Pr) compounds
    Authors:
    A, Jezierski, J. Kaczkowski, A. Szytuła
    Conference:
    Physics of Magnetism 2014 (rok: 2014, ), Wydawca: Institute of Molecular Physics, PAS
    Data:
    konferencja 23-27 June
    Status:
    Published
  2. Bonding analysis BiFeO3 substituted by Gd3+
    Authors:
    M. Pugaczowa-Michalska, J. Kaczkowski
    Conference:
    E-MRS Fall Meeting (rok: 2014, ), Wydawca: Warsaw University of Technology
    Data:
    konferencja 15-19 September
    Status:
    Published
  3. Electronic Structure and Magnetic Properties of (Co1-xTMx)3V2O6 , TM=Ni,Mn,Mg,Zn Systems
    Authors:
    A.Jezierski, J. Kaczkowski, R. Szymczak, H. Szymczak
    Conference:
    13 th International Meeting on Ferroelectricity (rok: 2013, ), Wydawca: The Organizing Committee of the IMF-13
    Data:
    konferencja 2-6 September 2013
    Status:
    Published
    DOI:
    link to the publication
  4. Electronic structure of BiFeO3 in different crystal phases
    Authors:
    J. Kaczkowski, M.Pugaczowa-Michalska, A.Jezierski
    Conference:
    E-MRS Fall Meeting (rok: 2014, ), Wydawca: Warsaw University of Technology
    Data:
    konferencja 15-19 September
    Status:
    Published
  5. Electronic structure and thermodynamic properties of Cu3v2o8 compound in the different phases
    Authors:
    A.Jezierski, J. Kaczkowski
    Conference:
    E-MRS Fall Meeting Warsaw (rok: 2014, ), Wydawca: Warsaw University of Technology
    Data:
    konferencja 15-19 September
    Status:
    Published
  6. Electronic structure and thermodynamic properties of platinum-lead oxide Pb2PtO4 and PbPt2O4
    Authors:
    A.Jezierski, J. Kaczkowski
    Conference:
    E-MRS Fall Meeting 2015 (rok: 2015, ), Wydawca: Warsaw University of Technology
    Data:
    konferencja 15-18 September
    Status:
    Published
  7. Electronic structure investigations of several orthovanadates
    Authors:
    W.L.Malinowski,P.Leśniak,M. Werwiński,A. Szczeszak, S. Lis, A. Szajek
    Conference:
    Physics of Magnetism 2014 (rok: 2014, ), Wydawca: Institute of Molecular Physics, PAS
    Data:
    konferencja 23-27 June
    Status:
    Published
  8. Electronic Structure of Zn3V2O8 and Mg3V2O8
    Authors:
    J. Kaczkowski, A.Jezierski
    Conference:
    13 International Meeting on Ferroelectricity (rok: 2013, ), Wydawca: The Organizing Committee of the IMF-13
    Data:
    konferencja 2-6 September 2013
    Status:
    Published
    DOI:
    link to the publication
  9. First-principle study of high-pressure structural phase transitions of BiAlO3 and BiGaO3
    Authors:
    J. Kaczkowski
    Conference:
    E-MRS Fall Meeting (rok: 2015, ), Wydawca: Warsaw University of Technology
    Data:
    konferencja 15-18 Septemper
    Status:
    Published
  10. Electronic and magnetic properties of GdPO4- Ab-initio calculations
    Authors:
    P. Leśniak, M.L. Malinowski.M. Werwiński, A. Szczeszak, T. Grzyb, S. LIs, B. Idzikowski, A. Szajek
    Conference:
    Physics of Magnetism 2014 (rok: 2014, ), Wydawca: Institute of Molecular Physics, PAS
    Data:
    konferencja 23-27 June
    Status:
    Published
  11. Electronic structure of BiFeO3 in different crystal phases
    Authors:
    J. KAczkowski, M. Pugaczowa-Michalska, A. Jezierski
    Conference:
    Physics of Magnetism 2014 (rok: 2014, ), Wydawca: Institute of Molecular Physics, PAS
    Data:
    konferencja 23-27 June
    Status:
    Published
  12. Bonding analysis BiFeO3 substituted by Gd3+
    Authors:
    M. Pugaczowa-Michalska, J. KAczkowski
    Conference:
    Physics of Magnetism 2014 (rok: 2014, ), Wydawca: Institute of Molecular Physics, PAS
    Data:
    konferencja 23-27 June
    Status:
    Published
  13. Electronic and Magnetic Properties of BiFeO3 Substituted by Gd
    Authors:
    M. Pugaczowa-Michalska, J. Kaczkowski, A. Jezierski
    Conference:
    13 th International Meeting on Ferroelectricity (rok: 2013, ), Wydawca: The Organizing Committee of the IMF-13
    Data:
    konferencja 2-6 September 2013 Kraków
    Status:
    Published
  14. Electronic and magnetic properties of low and high temperature phase of gadolinium orthoborate GdBO3
    Authors:
    A. Szajek, M. Werwiński, A. Szczeszak, S. LIs
    Conference:
    Physics of Magnetism 2014 (rok: 2014, ), Wydawca: Institute of Molecular Physics, PAS
    Data:
    konferencja 23-27 June
    Status:
    Published
  15. Electronic structure investigations of YVO4 under pressure
    Authors:
    M.Werwiński, W.L. Malinowski, P. Lesniak, A. Szczeszak, S.Lis, A. Szajek
    Conference:
    E-MRS Fall Meeting 2015 (rok: 2015, ), Wydawca: Warsaw University of Technology
    Data:
    konferencja 15-18 September
    Status:
    Published

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