Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
Danis I. Badrtdinov,
Alexander Hampel,
Cyrus E. Dreyer
Abstract:We use density-functional theory calculations to explore the magnetic properties of perovskite rare-earth nickelates, RNiO3, by constructing microscopic magnetic models containing all relevant exchange interactions via Wannierization and Green's function techniques. These models elucidate the mechanism behind the formation of antiferromagnetic order with the experimentally observed propagation vector, and explain the reason previous DFT plus Hubbard U calculations favored ferromagnetic order. We perform calcul… Show more
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