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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
2016 - 2016

21 records


Publications in Scientific Journals


  1. A. Dewandre, O. Hellman, S. Bhattacharya, A.H. Romero, G.K.H. Madsen, M. J. Verstraete:
    "Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles";
    Physical Review Letters, 117 (2016), 27; 276601-1 - 276601-6.

  2. R. Stern, G.K.H. Madsen:
    "Ab-initio investigation of the anomalous phonon softening in FeSi";
    Physical Review B, 94 (2016), 144304-1 - 144304-7.

  3. S. Bhattacharya, G.K.H. Madsen:
    "A novel p-type half-Heusler from high-throughput transport and defect calculations";
    Journal of Materials Chemistry C, 4 (2016), 11261 - 11268.

  4. A. Nagy, K. Schwarz:
    "Special Issue "50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory"";
    Computation, 4 (2016), 45.

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  5. S. Khan, P. Blaha, H. Ebert, J. Minar, O. Sipr:
    "Magnetocrystalline anisotropy of FePt: A detailed view";
    Physical Review B, 94 (2016), 144436.

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  6. L. Lukashuk, K. Föttinger, E. Kolar, Ch. Rameshan, D. Teschner, M. Hävecker, A. Knop-Gericke, N. Yigit, H. Li, E. McDermott, M. Stöger-Pollach, G. Rupprechter:
    "Operando XAS and NAP-XPS studies of preferential CO oxidation on Co3O4 and CeO2-Co3O4catalysts";
    Journal of Catalysis, 344 (2016), 1 - 15.

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  7. F. Tran, P. Blaha, M. Betzinger, S. Blügel:
    "Approximations to the exact exchange potential: KLI versus semilocal";
    Physical Review B, 94 (2016), 165149.

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  8. K. Schwarz, L. Sham, A. Mattsson, M. Scheffler:
    "Obituary for Walter Kohn (1923-2016)";
    Computation, 4 (2016), 40.

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  9. D. Erbahar, T. Susi, X. Rocquefelte, C. Bittencourt, M. Scardamaglia, P. Blaha, P. Guttmann, G. Rotas, N. Tagmatarchis, X. Zhu, P Hitchcock, P Ewels:
    "Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water";
    Scientific Reports, 6 (2016), 35605.

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  10. W. Khan, S. Betzler, O. Sipr, J. Ciston, P. Blaha, C. Scheu, J. Minar:
    "Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes";
    Journal of Physical Chemistry C, 120 (2016), 23329 - 23338.

  11. K. Virdi, Y. Kauffmann, C. Ziegler, P. Ganter, P. Blaha, B. Lotsch, W. Kaplan, C. Scheu:
    "Band Gap Extraction from Individual Two-Dimensional Perovskite Nanosheets Using Valence Electron Energy Loss Spectroscopy";
    The Journal of Physical Chemistry C, 120 (2016), 11170 - 11179.

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  12. R. Bliem, J. van der Hoeven, J. Hulva, J. Pavelec, O. Gamba Vasquez, P. de Jongh, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
    "Dual role of CO in the stability of subnano Pt clusters at the Fe3O4(001) surface";
    PNAS, 113 (2016), 8921 - 8926.

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  13. F. Tran, J. Stelzl, P. Blaha:
    "Rungs 1 to 4 of DFT Jacobīs ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids";
    Journal of Chemical Physics, 144 (2016), 204120.

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  14. R. Gargallo-Caballero, L. Martin-Garcia, A. Quesada, C. Granados-Miralles, M. Foerster, L. Aballe, R. Bliem, G. Parkinson, P. Blaha, J. Marco, J. de la Figuera:
    "Co on Fe3O4(001): Towards precise control of surface properties";
    Journal of Chemical Physics, 144 (2016), 094704.

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  15. Z. Wang, A. Loon, A. Subramanian, S. Gerhold, E. McDermott, J. Enterkin, M. Hieckel, B. Russell, R. Green, A. Moewes, J. Guo, P. Blaha, M. Castell, U. Diebold, L. Marks:
    "Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate";
    Nano Letters, 16 (2016), 2407 - 2412.

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  16. J. Kreutzer, P. Blaha, U. Schubert:
    "Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters";
    Computational and Theoretical Chemistry, 1084 (2016), 162 - 168.

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  17. K. Lejaeghere, P. Blaha, K. Schwarz, P. Thunström et al.:
    "Reproducibility in density functional theory calculations of solids";
    Science, 351 (2016), aad3000.

  18. E. Assmann, P. Wissgott, J. Kunes, A. Toschi, P. Blaha, K. Held:
    "woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement";
    Computer Physics Communications, 202 (2016), 1 - 11.

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  19. H. Jiang, P. Blaha:
    "GW with linearized augmented plane waves extended by high-energy local orbitals";
    Physical Review B, 93 (2016), 115203.

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Contributions to Proceedings


  1. T. Ruh, P. Blaha:
    "Evaluating eigensolver schemes within the density functional theory package WIEN2k";
    in: "2016 International Conference on High Performance Computing & Simulation (HPCS)", IEEE Conference Publications, 2016, 973 - 978.

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Talks and Poster Presentations (with Proceedings-Entry)


  1. L. Felgitsch, M. Bichler, H. Grothe:
    "Macromolecular Ice Nuclei of Biological Origin and their Possible Atmospheric Relevance";
    Talk: 2nd International Conference on Atmospheric Dust, Castellaneta Marina; 06-12-2016 - 06-17-2016; in: "Scientific Research Abstracts", 5 (2016), ISBN: 978-88-7522-091-4; 54.

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