The electronic structures and magnetic properties of perovskite ruthenates from constrained orbital hybridization calculations

Abstract

We introduce a method to analyze the effect of hybridization by shifting corresponding atomic levels using external potentials. Based on this approach, we study perovskite ruthenates,\ and unambiguously identify that the covalency between the \textit{A}-site cation and O ion will modify the Ru-O hybridization and change the density of state at Fermi level, consequently affect the magnetic properties significantly. We also study the effect of pressure and reveal that hydrostatic pressure has a small effect on the Ru-O-Ru bond angle of SrRuO${}_3$, while it will decrease the Ru-O length and increase the band width significantly. Therefore, the magnetic ordering temperature will decrease monotonically with pressure.

References in corpus (5)

• Electronic properties of bulk and thin film SrRuO${}_3$: a search for the metal-insulator transition
• Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems
• Role of covalency in the ground state properties of perovskite ruthenates: A first principle study using local spin density approximations
• Studies on the Weak Itinerant Ferromagnet SrRuO3 under High Pressure to 34 GPa
• Orbital order and ferrimagnetic properties of the new compound $S{r}_{8}CaR{e}_{3}C{u}_4{O}_{24}$

Cited by in corpus (5)

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• Lattice dynamics and ferroelectric properties of the nitride perovskite ${\mathrm{LaWN}}_3$
• Rules and mechanisms governing octahedral tilts in perovskites under pressure
• Electronic structure and magnetic properties of NaOsO${}_3$
• First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk Na4IrO4