Structural stability and electronic properties of Ba2MIrO6 (M=La, Y) by first principles

Structural and Magnetic Properties of the Iridium Double Perovskites Ba2–xSrxYIrO6

“…There is no evidence from either the S-XRD or PND data for a rhombohedral R3̅ structure, as described by Xiang and co-workers. 20 On the basis of the appearance of diagnostic superlattice reflections and peak splitting, coupled with successful Rietveld refinements, it was concluded that the sequence of phases observed in Ba 2−x Sr x YIrO 6 is Typical examples of the Rietveld refinements are illustrated in Figure 3, and the results of the refinements are summarized in Table 1. The refined structures of Ba 2 YIrO 6 and Sr 2 YIrO 6 are in reasonable agreement with those from earlier studies.…”

“…16,17 Another example is the ferrimagnetic double perovskite Sr 2 CrOsO 6 , which has an exceptionally high transition, T C = 725 K. 18 In this case, the presence of two magnetic ions Cr 3+ 3d 3 and Os 5+ 5d 3 makes unravelling the importance of the various interactions difficult. 18 researchers are exploring double perovskites that contain a single magnetic ion, such as Sr 2 YIrO 6 19,20 and Sr 2 ScOsO 6 . 21 The two Ir-containing double perovskites Ba 2 YIrO 6 22,23 and Sr 2 YIrO 6 24 were first described over 25 years ago and their structures at room temperature established.…”

Destabilization of the 6H-SrIrO3 polymorph through partial substitution of zinc and lithium

“…We note that a similar transition occurs when lanthanides are placed on the B site in some non-perovskite iridates; 9R BaIrO 3 for example becomes an ordered double perovskite of the type Ba 2 LnIrO 6 . 14…”

Structural studies of the phases in Ba2LaIrO6—New light on an old problem

“…This is especially true when the structures are determined by powder X-ray diffraction methods utilizing nonmonochromatic Cu radiation on laboratory-based diffractometers as employed in the above four experimental studies. Xiang et al [11] concluded from density functional theory calculations that the most likely structure of Ba 2 LaIrO 6 was rhombohedral.…”