title: First-principles investigation of the structural, magnetic and electronic properties of perovskite SrRu(1-x)Mn(x)O(3).
abstract: We have investigated the structural, magnetic and electronic properties of single-crystal SrRu(1-x)Mn(x)O(3), using first-principles density functional theory within the generalized gradient approximation (GGA)+U schemes. The entire series of SrRu(1-x)Mn(x)O(3) (x = 0, 0.25, 0.5 and 1) is stabilized in the single-crystal perovskite structure which is in agreement with experimental findings. Our spin-polarized calculations give a metallic ground state for the x<0.5 regime and an insulator ground state for the x≥0.5 regime. The magnetic structure for x = 0 is found to be the ferromagnetic state while the magnetic structures for 0<x<0.5 are the ferrimagnetic state where any Mn ions are coupled antiparallel to the Ru at the near sites. The magnetic structures for x≥0.5 are found to be the antiferromagnetic states. The substitution of itinerant Ru ions by localized Mn ions enhances the p-d coupling between O and the transition metal. It also strongly drives the system from the ferromagnetic metal to the antiferromagnetic insulator.
authors.forename: L
authors.initials: L
authors.lastname: Wang
authors.forename: L
authors.initials: L
authors.lastname: Hua
authors.forename: L F
authors.initials: LF
authors.lastname: Chen