Predictive study of ferromagnetism and antiferromagnetism coexistence in Ba1-xGdxRuO3 induced by Gd-doping

Some ferromagnetic alloys which adopt the perovskite or double-perovskite structure exhibit some remarkable properties, such as electromagnetic effects, charge and orbital ordering, i.e., dielectric and magnetoresistance effects in the same time. These phenomena are related to both electrical conductivity and spin orbit orientation. In order to optimize and explore the structural, magnetic and electronic properties of GdxBa1-xRuO3 alloy, we investigated here the first-principles calculations using the generalized gradient approximation (GGA+U+SO) as implemented in the Wien2K package. The concentration classification of GdxBa1-xRuO3 alloy with (x = 0, 0.125, 0.25, 0.5, 0.875, 1) is given. In this work, we have identified features such transition phases, spin ordered and charge conduction that enable a priori of both crystal structure and magnetic behavior prediction.Our considerable GdxBa1-xRuO3 alloy is a half-metallic in the cubic phase, and, Mott insulator for x=0.875 and semiconductor for x=1 in the orthorhombic phase. The GdxBa1-xRuO3 alloy therefore undergoes a transition between a cubic phase and another orthorhombic at x = 0.5. It is clear that at this point our alloy (Gd0.5Ba0.5RuO3) is at the same time FM and AFM A-type, in another way, we can say that A-AFM and FM configurations coexist in our alloys. In the case of our GdxBa1-xRuO3 alloy, we can see that the total magnetic moment increases linearly with the concentrations "x" since it has passed from 15.99 μB for x = 0 to 39.95 μB for x = 0.5, this is valid in the cubic phase. That is related to a heavily magnetic moment of spin in the Ru atom which increases also linearly with increasing x, while the magnetic moment of Gd decreases slightly. In the orthorhombic phase, its value remains zero regardless of the concentration because we are in an antiferromagnetic (AF) configuration. The collaboration of the 3d-Ru and 2p-O states is suggested to play an important role for the ferromagnetism in the considered alloy. These orbitals were the most regular in the two bands respectively: the conduction band and the valence band in the two phases given here (cubic and orthorhombic). We also note the mixed collaboration of the states 3d-Ba. On the other hand, the contribution of 3d-Gd states was only effective in the band of conduction, at the time when that of the 4f-Gd states was noticed especially in the orthorhombic phase.