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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

25 records


Publications in Scientific Journals


  1. C. Moritz, C. Dellago, A. Tröster:
    "Interplay of fast and slow dynamics in rare transition pathways: The disk- to-slab transition in the 2d Ising model";
    Journal of Chemical Physics, 147 (2017), 152714.

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  2. V. Soprunyuk, S. Puchberger, A. Tröster, E. Vives, E.K.H. Salje, W. Schranz:
    "Strain intermittency due to avalanches in ferroelastic and porous materials";
    Journal of Physics: Condensed Matter, 29 (2017), 224002.

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  3. S. Puchberger, V. Soprunyuk, W. Schranz, A. Tröster, K. Roleder, A. Majchrowski, M. Carpenter, E.K.H. Salje:
    "The noise of many needles: Jerky domain wall propagation in PbZrO3 and LaAlO3";
    APL Materials, 5 (2017), 046102.

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  4. L. Kalantari, P. Blaha, K. Khoo, R. Laskowski:
    "Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds";
    Journal of Physical Chemistry C, 121 (2017), 28454 - 28461.

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  5. T. Wang, J. Carrete, A. van Roekeghem, N. Mingo, G.K.H. Madsen:
    "Ab initio phonon scattering by dislocations";
    Physical Review B, 95 (2017), 245304; 1 - 7.

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  6. F. Legrain, J. Carrete, A. van Roekeghem, G.K.H. Madsen, N. Mingo:
    "Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods";
    Journal of Physical Chemistry B, Special Issue: Miquel B. Salmeron Festschrift (2017), 1; 1 - 8.

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  7. A. Katre, J. Carrete, B. Dongre, G.K.H. Madsen, N. Mingo:
    "Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC";
    Physical Review Letters, 119 (2017), 075902; 1 - 6.

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  8. B. Dongre, T. Wang, G.K.H. Madsen:
    "Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity";
    Modelling and Simulation in Materials Science and Engineering, 25 (2017), 25; 1 - 8.

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  9. J. Carrete, B. Vermeersch, A. Katre, A. van Roekeghem, T. Wang, G.K.H. Madsen, N. Mingo:
    "almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials";
    Computer Physics Communications, 220 (2017), 220; 351 - 362.

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  10. K. Schwarz:
    "Challenges for Theory and Computation";
    Computation, 5 (2017), 49.

  11. F. Karsai, F. Tran, P. Blaha:
    "On the importance of local orbitals using second energy derivatives for d and f electrons";
    Computer Physics Communications, 220 (2017), 230 - 238.

  12. 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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  13. 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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  14. K. Schwarz:
    "Nachruf auf Heinrich Nöth";
    Almanach der Österreichischen Akademie (invited), 166 (2017), 321 - 323.

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

  16. R. Chmielowski, S. Bhattacharya, S. Jacob, D. Pere, A. Jakob, 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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  17. 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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  18. 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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  19. 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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  20. 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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  21. 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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  22. 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 - 9.

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  23. 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. K. Schwarz, P. Blaha:
    "DFT Calculations for Real Solids";
    in: "Handbook of Solid State Chemistry:", Volume 5: Theoretical Description; issued by: Richard Dronkowski, Shinichi Kikkawa, Andreas Stein; Wiley-VCH, Weinheim, Germany, 2017, (invited), 987-3-527-32587-0, 227 - 260.

  2. 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.