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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2021 - 2021

6 records


Publications in Scientific Journals


  1. A. Patra, S. Jana, F. Tran, L. Kalantari, J. Doumont, P. Blaha:
    "Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals";
    Journal of Physical Chemistry C, 125 (2021), 11206 - 11215.

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  2. W. Fuhrman, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, Y. Qiu, P. Blaha, Q. Si, C. Broholm, S. Paschen:
    "Pristine quantum criticality in a Kondo semimetal";
    Science Advances, 7 (2021), eabf9134.

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  3. S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha, A. Tröster:
    "First-principles self-consistent phonon approach to the study of the vibrational propertiesand structural phase transition of BaTiO3";
    Physical Review B, 103 (2021), 094108.

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  4. F. Murphy-Armando, M. Brehm, P. Steindl, M. Lusk, T. Fromherz, K. Schwarz, P. Blaha:
    "Light emission from direct band gap germanium containing split-interstitial defects";
    Physical Review B, 103 (2021), 085310.

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  5. Sami Dzsaber, X. Yan, M. Taupin, Gaku Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S. Grefe, H. Lai, Q. Si, S. Paschen:
    "Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal";
    PNAS - Proceedings of the National Academy of Sciences of the United States of America, 118 (2021), e2013386118.

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  6. O. Rubel, F. Tran, X. Rocquefelte, P. Blaha:
    "Perturbation approach to ab initio effective mass calculations";
    Computer Physics Communications, 261 (2021), 107648.

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