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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2017 - 2017

13 records


Publications in Scientific Journals


  1. F. Tran, J. Stelzl, D. Koller, T. Ruh, P. Blaha:
    "Simple way to apply nonlocal van der Waals functionals within all-electron methods";
    Physical Review B, 96 (2017), 054103.

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  2. K. Khoo, R. Laskowski, P. Blaha:
    "Computational Study of Al and Sc NMR Shielding in Metallic ScTT′Al Heusler Phases";
    Journal of Physical Chemistry C, 121 (2017), 12398 - 12406.

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  3. K. Schwarz:
    "Nachruf auf Heinrich Nöth";
    Almanach der Österreichischen Akademie (invited), 166 (2017), 321 - 323.

  4. K. Schwarz:
    "Nachruf auf Walter Kohn";
    Almanach der Österreichischen Akademie (invited), 166 (2017), 293 - 297.

  5. R. Chmielowski, S. Bhattacharya, S. Jacob, D. Pere, A. Jacob, K. Moriya, B. Delatouche, P. Roussel, G.K.H. Madsen, G. Dennler:
    "Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite";
    Scientific Reports, 7 (2017), 46630; 1 - 11.

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  6. T. Das, X. Rocquefelte, R. Laskowski, L. Lajaunie, S. Jobic, P. Blaha, K. Schwarz:
    "Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material";
    Chemistry of Materials, 29 (2017), 3380 - 3386.

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  7. F. Tran, P. Blaha:
    "Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory";
    Journal of Physical Chemistry A, 121 (2017), 3318 - 3325.

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  8. A. Tröster, S. Ehsan, K. Belbase, P. Blaha, J. Kreisel, W. Schranz:
    "Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate";
    Physical Review B, 95 (2017), 064111.

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  9. S. Khan, J. Minar, H. Ebert, P. Blaha, O. Sipr:
    "Local environment effects in the magnetic properties and electronic structure of disordered FePt";
    Physical Review B, 95 (2017), 014408.

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  10. G. de Wijs, R. Laskowski, P. Blaha, R. Havenith, G. Kresse, M. Marsman:
    "NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations";
    Journal of Chemical Physics, 146 (2017), 064115.

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  11. Simen Eliassen, A. Katre, G.K.H. Madsen, C. Persson, O. Lovvik, K. Berland:
    "Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes";
    Physical Review B, 95 (2017), 045202-1 - 045202-9.

  12. R. Laskowski, K. Khoo, F. Haarmann, P. Blaha:
    "Computational Study of Ga NMR Shielding in Metallic Gallides";
    The Journal of Physical Chemistry C, 121 (2017), 753 - 760.

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Contributions to Books


  1. V. Soprunyuk, S. Puchberger, W. Schranz, A. Tröster, E. Vives, E.K.H. Salje:
    "Towards a Quantitative Analysis of Crackling Noise by Strain Drop Measurements";
    in: "Avalanches in Functional Materials and Geophysics", E.K.H. Salje, A. Saxena, A. Planes (ed.); Springer, 2017, 59 - 76.