Effects of magnetovolume and spin-orbit coupling in the ferromagnetic cubic perovskite BaRuO3

BaRuO3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite phase synthesized recently shows an itinerant ferromagnetic character. We investigated this ferromagnetic BaRuO3 using first principles calculations. A few van Hove singularities appear around the Fermi energy, causing unusually high magnetovolume effects of ΔM/Δa ≈ 4.3 µ B /A as well as a Stoner instability [IN(0) ≈ 1.2]. At the optimized lattice parameter a, the magnetic moment M is 1.01 µ B in the local spin density approximation. When spin-orbit coupling is included, the topologies of some Fermi surfaces are altered, and the net moment is reduced by 10% to a value very close to the experimentally observed value of ∼ 0.8 µ B . Our results indicate that this ferromagnetism is induced by the Stoner instability, but the combined effects of the p - d hybridization, the magnetovolume, and the spin-orbit coupling determine the net moment. In addition, we briefly discuss the results of the tight-binding Wannier function technique.