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