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

Baigutlin, D. R. ; Sokolovskiy, V. V. ; Miroshkina, O. N. ; Zagrebin, M. A. ; Nokelainen, J. ; Pulkkinen, Aki ; Barbiellini, B. ; Pussi, K. ; Lähderanta, E. ; Buchelnikov, V. D. ; Zayak, A. T.

In: Physical Review B, 2020, vol. 102, no. 4, p. 045127

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...