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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
2014 - 2014

12 records


Publications in Scientific Journals


  1. A. Asali, P. Toson, P. Blaha, J. Fidler:
    "Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy)";
    IEEE Transactions on Magnetics, 50 (2014), 11; 7027504.

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  2. R. Bliem, E. McDermott, P. Ferstl, M. Setvin, O. Gamba Vasquez, J. Pavelec, M. Schneider, M. Schmid, U. Diebold, P. Blaha, L. Hammer, G. Parkinson:
    "Subsurface cation vacancy stabilization of the magnetite (001) surface";
    Science, 346 (2014), 1215 - 1218.

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  3. C. Seibel, A. Nuber, H. Bentmann, M. Mulazzi, P. Blaha, G. Sangiovanni, F. Reinert:
    "Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films";
    Physical Review B, 90 (2014), 035136.

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  4. R. Bliem, R. Kosak, L. Perneczky, Z. Novotny, O. Gamba Vasquez, D. Fobes, Z. Mao, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
    "Cluster Nucleation and Growth from a Highly Supersaturated Adatom Phase: Silver on Magnetite";
    ACS Nano, 8 (2014), 7531 - 7537.

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  5. A. Tröster, W. Schranz, F. Karsai, P. Blaha:
    "Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions";
    Physical Review X, 4 (2014), 031010.

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  6. N. Siedl, D. Koller, A. Sternig, D. Thomele, O. Diwald:
    "Photoluminescence quenching in compressed MgO nanoparticle systems";
    Physical Chemistry Chemical Physics, 16 (2014), 8339 - 8345.

  7. M. Iannuzzi, F. Tran, R. Widmer, T. Dienel, K. Radican, Y. Ding, J. Hutter, O. Groening:
    "Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh";
    Physical Chemistry Chemical Physics, 16 (2014), 12374 - 12384.

  8. D. Rettenwander, P. Blaha, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, C. Geiger, G. Amthauer:
    "DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7-3xAll3+xLa3Zr2O12 Garnet";
    Chemistry of Materials, 26 (2014), 2617 - 2623.

  9. F. Tran, F. Karsai, P. Blaha:
    "Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods";
    Physical Review B, 89 (2014), 155106.

  10. Z. Li, Y. Li, P. Blaha, N. Kioussis:
    "Predicted topological phase transition in the SmS Kondo insulator under pressure";
    Physical Review B, 89 (2014), 121117 (R).

  11. F. Karsai, F.P. Tiwald, R. Laskowski, F. Tran, D. Koller, S. Gräfe, J. Burgdörfer, L. Wirtz, P. Blaha:
    "F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches";
    Physical Review B, 89 (2014), 125429.

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  12. R. Laskowski, P. Blaha:
    "Calculating NMR chemical shifts using the augmented plane-wave method";
    Physical Review B, 89 (2014), 014402.