Electronic structure beyond the generalized gradient approximation for Ni 2 MnGa
2020; American Physical Society; Volume: 102; Issue: 4 Linguagem: Inglês
10.1103/physrevb.102.045127
ISSN2469-9977
AutoresД. Р. Байгутлин, V. V. Sokolovskiy, О. Н. Мирошкина, М. А. Загребин, Johannes Nokelainen, Aki Pulkkinen, B. Barbiellini, K. Pussi, E. Lähderanta, V. D. Buchelnikov, A. T. Zayak,
Tópico(s)Magnetic Properties of Alloys
ResumoThe stability of the nonmodulated martensitic phase, the austenitic Fermi surface, and the phonon dispersion relations for ferromagnetic ${\mathrm{Ni}}_{2}\mathrm{MnGa}$ 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.
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