| 单相多铁性体CaMn7O12的理论研究与固相合成 | |
| Theoretical Calculations and Solid-Phase Synthesis of the Single Phase Multiferroic CaMn7O12 | |
| 摘要: 在理论研究方面,采用基于密度泛函理论(DFT)的第一性原理方法对CaMn7O12的晶体结构进行了计算和表征,对螺旋桨型磁序的电子结构及相变机制进行了理论分析和研究;在实验方面以TG-DSC为指导,采用固相反应法制备了单相多铁性体CaMn7O12,并检测表征其磁、电学性能。磁学方面验证了CaMn7O12的2个磁相转变温度(TN1=90 K和TN2=45 K),测得其在10 K温度下存在磁滞回线(Mr=0.02 emu·g-1,Hc≈1000 Oe);电学方面在室温条件下表征其在10 MHz频率时εr=280,tanδ=1.69。 | |
| 关键词: CaMn7O12 第一性原理计算 固相反应法 电磁性能 | |
| 基金项目: 国家自然科学基金(No.51162019，51462019)资助项目 | |
| Abstract: On theoretical aspect, The R3 crystal structure and the proper-screw magnetic order(the electronic structure and the transformation mechanisms) of CaMn7O12 were calculated by using the first principles calculation based on the density function theory. The purity-phase CaMn7O12 was prepared by solid reaction process according to the TG-DSC analysis in the experiment, which was known as a new single-phase multiferroic material, and its magnetic and electric properties were characterized successfully. Two magnetic phase transition temperature (TN1=90 K and TN2=45 K) and a hysteresis loop at 10 K (Mr=0.02 emu·g-1 and Hc≈1000 Oe) are measured by the magnetism performance testing. The electrical performance testing indicates that CaMn7O12 has the dielectric constant εr=280 and the dielectric loss tanδ=1.69 at room temperature (at 10 MHz). | |
| Keywords: CaMn7O12 first principles calculation solid reaction process electric and magnetic | |
| 投稿时间：2015-11-06 修订日期：2016-03-21 | |
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| 张瑞浩,代建清,牛之慧,李亚,程振宇,王志翔.单相多铁性体CaMn7O12的理论研究与固相合成[J].无机化学学报,2016,32(5):762-768. | |
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