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Electronic structure beyond the generalized gradient approximation for ${\mathrm{Ni}}_{2}\mathrm{MnGa}$

  • Baigutlin, D. R. Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia - Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland
  • Sokolovskiy, V. V. Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia
  • Miroshkina, O. N. Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia - Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland
  • Zagrebin, M. A. Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia - National Research South Ural State University, 454080 Chelyabinsk, Russia - National University of Science and Technology “MISiS,” 119049 Moscow, Russia
  • Nokelainen, J. Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland
  • Pulkkinen, Aki Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland - Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, CH-1700 Fribourg, Switzerland
  • Barbiellini, B. Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland - Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA
  • Pussi, K. Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland
  • Lähderanta, E. Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland
  • Buchelnikov, V. D. Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia - National University of Science and Technology “MISiS,” 119049 Moscow, Russia
  • Zayak, A. T. Department of Physics & Astronomy, Bowling Green State University, Bowling Green, Ohio 43403, USA
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    20.07.2020
Published in:
  • Physical Review B. - 2020, vol. 102, no. 4, p. 045127
English The stability of the nonmodulated martensitic phase, the austenitic Fermi surface, and the phonon dispersion relations for ferromagnetic Ni2MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding corrections within the generalized gradient approximation (GGA), and finally, including the meta-GGA corrections within the strongly constrained and appropriately normed (SCAN) functional. We discuss a simple procedure to reduce a possible overestimation of magnetization and underestimation of nesting vector in SCAN by parametrically decreasing self-interaction corrections.
Faculty
Faculté des sciences et de médecine
Department
Département de Physique
Language
  • English
Classification
Physics
License
License undefined
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Persistent URL
https://folia.unifr.ch/unifr/documents/308761
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