Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Study of resonant and conventional impurities effect on thermoelectric properties including relativistic effects

2011/02/A/ST3/00124

Keywords:

thermoelectrics electronic structure resonant levels ab initio calculations relativistic effects

Descriptors:

  • ST3_4: Electronic properties of materials, surfaces, interfaces, nanostructures, etc.
  • ST3_5: Physical properties of semiconductors and insulators
  • ST3_7: Spintronics

Panel:

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

Host institution :

Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie, Wydział Fizyki i Informatyki Stosowanej

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Janusz Toboła 

Number of co-investigators in the project: 5

Call: MAESTRO 1 - announced on 2011-06-15

Amount awarded: 1 086 800 PLN

Project start date (Y-m-d): 2012-04-30

Project end date (Y-m-d): 2017-10-30

Project duration:: 66 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. komputer stacjonarny z drukarką (5 500 PLN)
  2. komputer stacjonarny (4 000 PLN)
  3. serwer obliczeniowy (55 270 PLN)
  4. laptopy (2 399 PLN)

Information in the final report

  • Publication in academic press/journals (34)
  • Book publications / chapters in book publications (3)
  1. Correlation between electronic and electrochemical properties of NaxCoO2−y
    Authors:
    J. Molenda, D. Baster, A. Stokłosa, M. U. Gutowska, A. Szewczyk, R. Puźniak, K. Dybko, M. Szot, J. Tobola
    Academic press:
    Solid State Ionics (rok: 2014, tom: 268, strony: 179–184), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.029 - link to the publication
  2. Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x=0.05, 0.1)
    Authors:
    S. Kim, B. Wiendlocha, H. Jin, J. Tobola, and J. P. Heremans
    Academic press:
    Journal of Applied Physics (rok: 2014, tom: 116, strony: 153706-8), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4898013 - link to the publication
  3. Importance of relativistic effects in electronic structure and thermopower calculations for Mg2Si, Mg2Ge, and Mg2Sn
    Authors:
    K. Kutorasinski, B. Wiendlocha, J. Tobola, S. Kaprzyk
    Academic press:
    Physical Review B (rok: 2014, tom: 89, strony: 115205), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.89.115205 - link to the publication
  4. KKR–CPA study of electronic structure and relative stability of Mg2X (X = Si, Ge, Sn) thermoelectrics containing point defects
    Authors:
    P. Zwolenski, J. Tobola, S. Kaprzyk
    Academic press:
    Journal of Alloys and Compounds (rok: 2015, tom: 627, strony: 85-90), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.1016/j.jallcom.2014.11.131 - link to the publication
  5. The nature of the nonmetal–metal transition in LixCoO2 oxide
    Authors:
    A. Milewska, K. Świerczek, J. Tobola, F. Boudoire, Y.Hu, D.K. Bora, B.S. Mun, A. Braun, J. Molenda
    Academic press:
    Solid State Ionics (rok: 2014, tom: 263, strony: 110-118), Wydawca: Elsevier B.V
    Status:
    Published
    DOI:
    10.1016/j.ssi.2014.05.011 - link to the publication
  6. Electronic band structure, magnetic, transport and thermodynamic properties, of In-filled skutterudites InxCo4Sb12
    Authors:
    J. Leszczynski, V. Da Ros, B. Lenoir, A. Dauscher, C. Candolfi, P. Masschelein, J. Hejtmanek, K. Kutorasinski, J. Tobola, R. I. Smith, C. Stiewe and E. Muller
    Academic press:
    Journal of Physics D: Applied Physics (rok: 2013, tom: 46, strony: 495106 (13pp)), Wydawca: IOP PUBLISHING
    Status:
    Published
    DOI:
    10.1088/0022-3727/46/49/495106 - link to the publication
  7. Electronic origin of the step-like character of the discharge curve for NaxCoO2−y cathode
    Authors:
    J. Molenda, D. Baster, M. U. Gutowska, A. Szewczyk, R. Puźniak, J. Tobola
    Academic press:
    Functional Materials Letters (rok: 2014, tom: 7, strony: 1440009-20), Wydawca: World Scientific Publishing Company
    Status:
    Published
    DOI:
    10.1142/S1793604714400098 - link to the publication
  8. Electronic structure and thermoelectric properties of n- and p-type SnSe from first-principles calculations
    Authors:
    K. Kutorasinski, B. Wiendlocha, S. Kaprzyk, J. Tobola
    Academic press:
    Physical Review B (rok: 2015, tom: 91, strony: 205201(1-12)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.91.205201 - link to the publication
  9. Localization and magnetism of the resonant impurity states in Ti doped PbTe
    Authors:
    B. Wiendlocha
    Academic press:
    Applied Physics Letters (rok: 2014, tom: 105, strony: 133901-4), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4896856 - link to the publication
  10. Non-destructive measurement of in-operando lithium concentration in batteries via xray Compton scattering
    Authors:
    K. Suzuki, B. Barbiellini, Y. Orikasa, S. Kaprzyk, M. Itou, K. Yamamoto, Yung Jui Wang, H. Hafiz, Y. Uchimoto, A. Bansil, Y. Sakurai, and H. Sakurai
    Academic press:
    Journal of Applied Physics (rok: 2016, tom: 119, strony: 025103(1-6)), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4939304 - link to the publication
  11. Search for Resonant-Like Impurity in Ag-Doped CoSb 3 Skutterudite: Theoretical and Experimental Study
    Authors:
    P. Nieroda, K. Kutorasinski, J. Tobola, K.T. Wojciechowski
    Academic press:
    Journal of Electronic Materials (rok: 2014, tom: 43, strony: 1681-1688), Wydawca: TMS, Springer US
    Status:
    Published
    DOI:
    10.1007/s11664-013-2833-3 - link to the publication
  12. Study of electron, phonon and crystal stability versus thermoelectric properties in Mg 2X(X= Si, Sn) compounds and their alloys
    Authors:
    J. Bourgeois, J. Tobola, B. Wiendlocha, L. Chaput, P. Zwolenski, D. Berthebaud, F. Gascoin, Q. Recour, H. Scherrer
    Academic press:
    Functional Materials Letters (rok: 2013, tom: 6, strony: 1340005 (14 pages)), Wydawca: World Scientific Publishing Company
    Status:
    Published
    DOI:
    10.1142/S1793604713400055 - link to the publication
  13. Calculating electron transport coefficients ofdisordered alloys using the KKR-CPA method and Boltzmann approach: Applicationto Mg2Si1−xSnx thermoelectrics
    Authors:
    K. Kutorasinski, J. Tobola, S. Kaprzyk
    Academic press:
    Physical Review B (rok: 2013, tom: 87, strony: 195205:1-9), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.87.195205 - link to the publication
  14. Effect of Isovalent Substitution on the Electronic Structure and Thermoelectric Properties of the Solid Solution α‑As2Te3−xSex (0 ≤ x ≤ 1.5)
    Authors:
    Jean-Baptiste Vaney, Gaeelle Delaizir, Bartlomiej Wiendlocha, Janusz Tobola, Eric Alleno, Andrea Piarristeguy, Antonio Pereira Goncalves, Christine Gendarme, Bernard Malaman, Anne Dauscher, Christophe Candolfi, and Bertrand Lenoir
    Academic press:
    Inorganic Chemistry (rok: 2017, tom: 56, strony: 2248-2257), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.inorgchem.6b02930 - link to the publication
  15. Electronic origin of difference in discharge curve between LixCoO2 and NaxCoO2 cathodes
    Authors:
    Janina Molenda, Dominika Baster, Anna Milewska, Konrad Świerczek, Debajeet Kumar Bora, Artur Braun, Janusz Tobola
    Academic press:
    Solid State Ionics (rok: 2015, tom: 271, strony: 15-27), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.1016/j.ssi.2014.09.032 - link to the publication
  16. Resonant Levels, Vacancies, and Doping in Bi2Te3, Bi2Te2Se, and Bi2Se3 Tetradymites
    Authors:
    Bartlomiej Wiendlocha
    Academic press:
    Journal of Electronic Materials (rok: 2016, tom: 45, strony: 3515-3531), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11664-016-4502-9 - link to the publication
  17. Surfaces of colloidal PbSe nanocrystals probed by thin-film positron annihilation spectroscopy
    Authors:
    L. Chai, W. Al-Sawai, Y. Gao, A. J. Houtepen, P. E. Mijnarends, B. Barbiellini, H. Schut, L. C. van Schaarenburg, M. A. van Huis, L. Ravelli, W. Egger, S. Kaprzyk, A. Bansil and S. W. H. Eijt
    Academic press:
    APL Materials (rok: 2013, tom: 1, strony: 022111:1-7), Wydawca: AIP Publishing (UWAGA: podany IF jest 5-letni; początek edycji czasopisma - 2013)
    Status:
    Published
    DOI:
    10.1063/1.4818001 - link to the publication
  18. Anomaly in the electronic structure of the NaxCoO2 cathode as a source of its step-like discharge curve
    Authors:
    J. Molenda, D. Baster, M. Molenda, K. Swierczek, J. Tobola
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2014, tom: 16, strony: 14845-14857), Wydawca: RSC Publishing
    Status:
    Published
    DOI:
    10.1039/c3cp55223c - link to the publication
  19. Application of Boltzmann transport theory to disordered thermoelectric materials: Ti(Fe,Co,Ni)Sb half-Heusler alloys
    Authors:
    K. Kutorasinski, J. Tobola, and S. Kaprzyk
    Academic press:
    Physica Status Solidi A (rok: 2014, tom: 211, strony: 1229–1234), Wydawca: WILEY-VCH Verlag GmbH
    Status:
    Published
    DOI:
    10.1002/pssa.201300138 - link to the publication
  20. Crystal and electronic structures of the new quaternary RCr3Si2C (R=Y, Gd–Tm, Lu, U) compounds
    Authors:
    Pierric Lemoine, JanuszTobola, Anne Verniere, Bernard Malaman
    Academic press:
    Journal of Solid State Chemistry (rok: 2013, tom: 201, strony: 293-301), Wydawca: Elsevier B. V.
    Status:
    Published
    DOI:
    10.1016/j.jssc.2013.03.004 - link to the publication
  21. Effect of the tetragonal distortion on the electronic structure, phonons and superconductivity in the Mo3Sb7 superconductor
    Authors:
    B. Wiendlocha, M. Sternik
    Academic press:
    Intermetallics (rok: 2014, tom: 53, strony: 150-156), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.1016/j.intermet.2014.05.002 - link to the publication
  22. Eu2+–Eu3+ valence transition in double, Eu-, and Na-doped PbSe from transport, magnetic, and electronic structure studies
    Authors:
    Bartlomiej Wiendlocha, SunPhil Kim, Yeseul Lee, Bin He, Gloria Lehr, Mercouri G. Kanatzidis, Donald T. Morelli, Joseph P. Heremans
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2017, tom: 19, strony: 9606-9616), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c7cp00358g - link to the publication
  23. From crystal to glass-like thermal conductivity in crystalline minerals
    Authors:
    Y. Bouyrie, C. Candolfi, S. Pailhes, M. M. Koza, B. Malaman, A. Dauscher, J. Tobola, O. Boisron, L. Saviote, B. Lenoir
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2015, tom: 17, strony: 19751--19758), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5cp02900g - link to the publication
  24. Impact of crystal structure singularity on transport and electrochemical properties of Lix(LiyFezV1-y-z)O2 — electrode material for lithium batteries
    Authors:
    Bartłomiej Gędziorowski, Janusz Tobola, Artur Braun and Janina Molenda
    Academic press:
    Functional Materials Letters (rok: 2016, tom: 9, strony: 1641006 (12 pages)), Wydawca: World Scientific
    Status:
    Published
    DOI:
    10.1142/S179360471641006X - link to the publication
  25. P-type doping of elemental bismuth with indium, gallium and tin: a novel doping mechanism in solids
    Authors:
    Hyungyu Jin, Bartlomiej Wiendlocha, Joseph P. Heremans
    Academic press:
    Energy & Environmental Science (rok: 2015, tom: 8, strony: 2027-2040), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5ee01309g - link to the publication
  26. Sn-induced resonant level in -As2Te3
    Authors:
    Bartlomiej Wiendlocha, Jean-Baptiste Vaney, Christophe Candolfi, Anne Dauscher, Bertrand Lenoir , Janusz Tobola
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2018, tom: 20, strony: 12948-12957), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c8cp00431e - link to the publication
  27. Crystal and electronic structures of two new iron selenides: Ba4Fe3Se10 and BaFe2Se4
    Authors:
    David Berthebaud, Olivier Perez, Janusz Tobola, Denis Pelloquin, Antoine Maignan
    Academic press:
    Journal of Solid State Chemistry (rok: 2015, tom: 230, strony: 293–300), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.1016/j.jssc.2015.07.027 - link to the publication
  28. Electronic Structure and Thermoelectric Properties of Pseudoquaternary Mg2Si1-x-ySnxGey-Based Materials
    Authors:
    K. Kutorasinski, J. Tobola, S. Kaprzyk, A.U. Khan, and TH. Kyratsi
    Academic press:
    Journal of Electronic Materials (rok: 2014, tom: 43, strony: 3831-3837), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11664-014-3214-2 - link to the publication
  29. Experimental and theoretical study of the sigma-phase Fe-Re alloys
    Authors:
    J. Cieslak, S.M. Dubiel, J. Tobola, J. Zukrowski
    Academic press:
    Materials Chemistry and Physics (rok: 2013, tom: 139, strony: 590-595), Wydawca: Elsevier B. V.
    Status:
    Published
    DOI:
    10.1016/j.matchemphys.2013.01.061 - link to the publication
  30. Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
    Authors:
    K. Suzuki, B. Barbiellini, Y. Orikasa, N. Go,1 H. Sakurai, S. Kaprzyk, M. Itou, K. Yamamoto, Y. Uchimoto, Yung Jui Wang, H. Hafiz, A. Bansil, and Y. Sakurai
    Academic press:
    Physical Review Letters (rok: 2015, tom: 114, strony: 087401(1-6)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.114.087401 - link to the publication
  31. Fermi surface and electron dispersion of PbTe doped with resonant Tl impurity from KKR-CPA calculations
    Authors:
    B. Wiendlocha
    Academic press:
    Physical Review B (rok: 2013, tom: 88, strony: 205205:1-7), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.88.205205 - link to the publication
  32. Influence of substituting Sn for Sb on the thermoelectric transport properties of CoSb3- based skutterudites
    Authors:
    Si Hui, M. D. Nielsen, M. R. Homer, D. L. Medlin, J. Tobola, J. R. Salvador, J. P. Heremans, K. P. Pipe, and C. Uher
    Academic press:
    Journal of Applied Physics (rok: 2014, tom: 115, strony: 103704-9), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4867609 - link to the publication
  33. Pressure effects on the superconductivity of the HfPd2Al Heusler compound: Experimental and theoretical study
    Authors:
    B. Wiendlocha, M. J. Winiarski, M. Muras, C. Zvoriste-Walters, J.-C. Griveau, S. Heathman, M. Gazda, and T. Klimczuk
    Academic press:
    Physical Review B (rok: 2015, tom: 91, strony: 024509(1-10)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.91.024509 - link to the publication
  34. Recent progress in calculations of electronic and transport properties of disordered thermoelectric materials
    Authors:
    B. Wiendlocha, K. Kutorasinski, S. Kaprzyk, J. Tobola
    Academic press:
    Scripta Materialia (rok: 2016, tom: 111, strony: 33-38), Wydawca: Elsevier B. V.
    Status:
    Published
    DOI:
    10.1016/j.scriptamat.2015.04.014 - link to the publication
  1. Tetradymites: Bi2Te3-Related Materials
    Authors:
    Joseph P. Heremans, Bartlomiej Wiendlocha
    Book:
    Materials Aspect of Thermoelectricity (rok: 2016, tom: 1, strony: 39-93), Wydawca: CRC Press, Taylor & Francis Group
    Status:
    Published
  2. Thermoelectric Materials with Resonant States
    Authors:
    Joseph P. Heremans, Bartlomiej Wiendlocha, and Hyungyu Jin
    Book:
    Advanced Thermoelectrics: Materials, Contacts, Devices, and Systems (rok: 2017, tom: 1, strony: 441-451), Wydawca: CRC Press, Taylor & Francis Group
    Status:
    Published
  3. First Principles Calculations of Electron Transport Properties in Disordered Thermoelectrics
    Authors:
    Janusz Tobola, Laurent Chaput
    Book:
    Thermoelectrics and Its Energy Harvesting (rok: 2012, tom: II, strony: 6.1-6.21), Wydawca: CRC Press;Taylor & Francis Group; Ed. D M Rowe
    Status:
    Published

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