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Importance of nonlocal electron correlation in the BaNiS 2 semimetal from quantum oscillations studies

Abstract : By means of Shubnikov–de Haas and de Haas–van Alphen oscillations, and ab initio calculations, we have studied the Fermi surface of high-quality BaNiS2 single crystals, with mean free path l∼400Å. The angle and temperature dependence of quantum oscillations indicates a quasi-two-dimensional Fermi surface, made of an electronlike tube centered at Γ, and of four holelike cones, generated by Dirac bands, weakly dispersive in the out-of-plane direction. Ab initio electronic structure calculations, in the density functional theory framework, show that the inclusion of screened exchange is necessary to account for the experimental Fermi pockets. Therefore, the choice of the functional becomes crucial. A modified HSE hybrid functional with 7% of exact exchange outperforms both GGA and GGA+U density functionals, signaling the importance of nonlocal screened-exchange interactions in BaNiS2, and, more generally, in 3d compensated semimetals.
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Yannick Klein, Michele Casula, David Santos-Cottin, Alain Audouard, David Vignolles, et al.. Importance of nonlocal electron correlation in the BaNiS 2 semimetal from quantum oscillations studies. Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2018, 97 (7), pp.075140. ⟨10.1103/PhysRevB.97.075140⟩. ⟨hal-01832044⟩

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