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.

中文翻译：

---

ZnMnO3反铁磁半导体的高压合成

摘要 采用高温高压法合成钛铁矿型化合物ZnMnO3。该相不同于在大气压下合成的相，它呈六方结构，空间群为 R-3H（第 148 号）。其晶格参数在室温下为 a = b = 4.9608 (2) A, c = 13.7876 (3) A。ZnO6和MnO6的八面体逐层堆叠。电子配置是 Zn2+Mn4+O3，其中 Mn4+ 离子之间的反铁磁 (AFM) 相互作用在 16.2 K 诱导 AFM 跃迁。第一性原理计算的结果还表明 ZnMnO3 是 Mn4+ 离子主导的 AFM 绝缘体，能隙为1.34 电子伏特。