Ternary nickel hydrides: a new platform for unconventional superconductivity and quantum magnetism

Abstract

In this letter, we propose ternary nickel hydrides MNiH2 (M = Li, Na) as new materials that mimic cuprate physics but have important differences and interesting properties. Ni-H bands are wider than in oxides due to shorter bond lengths and covalency is larger than in Ni oxides which leads to a large scale of magnetic interactions. The charge transfer energy is smaller than in LaNiO2 which in cuprates translates to a larger Tc. We notice the formation of the electride band close to the Fermi surface which appears due to H vacancy along the c lattice vector. The considerable difference with cuprates arises from dz2 orbitals hybridization with interstitial orbitals allowing charge transfer to an apical vacancy state and self-doping the cuprate like Ni dx2-y2 H s antibonding bands which suggests that stoichiometric NaNiH2 may already be metallic and superconducting.

7 pages, 3 figures, 1 table, 6 pages of supplementary information with 7 figures and 2 tables

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