High pressure synthesis of antiferromagnetic semiconductor of ZnMnO3

Abstract Ilmenite-type compound ZnMnO3 was synthesized by high temperature and high pressure method. The phase is different from that synthesized at atmospheric pressure, it shows a hexagonal structure with a space group of R-3H (No. 148). Its lattice parameters are a = b = 4.9608 (2) A, c = 13.7876 (3) A at room temperature. The octahedrons of ZnO6 and MnO6 are stacked layer by layer. The electronic configuration is Zn2+Mn4+O3, where the antiferromagnetic (AFM) interaction between Mn4+ ions induces an AFM transition at 16.2 K. The results of the first principles calculation also indicates ZnMnO3 is a Mn4+ ions dominated AFM insulator with an energy gap of 1.34 eV.