Importance of non-local electron correlations in BaNiS\(_{2}\) semimetal from quantum oscillations studies

• Published in: arXiv.org 2018-03
• Main Authors: Klein, Yannick, Casula, Michele, Santos-Cottin, David, Audouard, Alain, Vignolles, David, Fève, Gwendal, Freulon, Vincent, Plaçais, Bernard, Verseils, Marine, Yang, Hancheng, Paulatto, Lorenzo, Gauzzi, Andrea
• Format: Article
• Language: English
• Subjects: Banded structure; Cones; Density functional theory; Electronic structure; Exchanging; Fermi surfaces; Mathematical analysis; Metalloids; Oscillations; Single crystals; Temperature dependence
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1803.03630

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 BaNiS\(_2\) single crystals, with mean free path \(l \sim 400 ~\textÅ\). The angle and temperature dependence of quantum oscillations indicates a quasi-two-dimensional Fermi surface, made of an electron-like tube centred at \(\Gamma\), and of 4 hole-like 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, signalling the importance of non-local screened-exchange interactions in BaNiS\(_2\), and, more generally, in \(3d\) compensated semimetals.