The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers

Kovaleva, E. A.; Melchakova, Iuliia; Mikhaleva, N. S.; Tomilin, F. N.; Ovchinnikov, G.; Baek, Woohyeon; Pomogaev, V. A.; Avramov, P.; Kuzubov, A. A. Source: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 134 324-332; 10.1016/j.jpcs.2019.05.036 NOV 2019

Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TMHal2, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (Ueff). Ueff correction essentially affects electronic structure of TMHal2 widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, FeHal2 monolayers tend to form H structure when Ueff correction is included.