Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study. Issue 1 (29th November 2017) - Wang, Weipeng
Abstract : From the ABF images, first-principles calculations and image simulations, we conclude that Y2 CrMnO6 has rock-salt ordered and layer ordered structures. Abstract : Double perovskite generally exhibits small structure distortion induced by the expansion/contraction and tilting of the BO6 octahedron. It is difficult to precisely determine their structures, particularly the phase with notable pseudo-symmetry structure and two or more phases with slightly different structures. In this paper, the double perovskite Y2 CrMnO6 synthesized under high pressure was studied using scanning transmission electron microscopy and first-principles calculations. The new finding is that a rock-salt ordered structure and a layer ordered structure coexist in Y2 CrMnO6 . Similar to the Cu 2+ -based compound, this Mn 3+ -based compound is another new system with layer ordered structure. Unlike the structures of YCrO3 and YMnO3, the ordered structure of Y2 CrMnO6 displays half-metal characteristics.