搜索

x

留言板

姓名
邮箱
手机号码
标题
留言内容
验证码

downloadPDF
引用本文:
Citation:

    明星, 王小兰, 杜菲, 陈岗, 王春忠, 尹建武

    Phase transition and properties of siderite FeCO3 under high pressure: an ab initio study

    Ming Xing, Wang Xiao-Lan, Du Fei, Chen Gang, Wang Chun-Zhong, Yin Jian-Wu
    PDF
    导出引用
    • 采用平面波赝势方法对菱铁矿FeCO3高压下的晶体结构, 电子构型和电子结构进行了第一性原理计算研究. 研究过程中考虑了菱铁矿FeCO3真实的反铁磁(AFM)自旋有序态, 模拟静水压环境, 从零压逐步加压到500 GPa. 在4050 GPa压力范围内, FeCO3发生了从高自旋(HS)AFM态到低自旋(LS) 非磁性(NM)态的磁性相变, 伴随着晶胞体积坍塌10.5%. FeCO3在相变前后均是绝缘体, 但是相变后的LS-NM态的Fe2+ 离子的3d电子局域化程度更强, 能隙随着压力的进一步增大而逐步增大, 离化程度更高, 直到500 GPa没有发生金属绝缘体相变.
      The crystal structure, electronic configuration and electronic structure of siderite FeCO3 are studied by first-principles calculations through the plane wave pseudo-potential method. The real antiferromagnetic (AFM) spin ordering state is considered. The pressure increases up to 500 GPa under hydrostatic pressure condition. FeCO3 transforms from high spin (HS) AFM state to low spin (LS) nonmagnetic (NM) state in a pressure range between 40 and 50 GPa, accompaned with a volume collapse of 10.5%. Siderite FeCO3 is insulating before and after the phase transition, but the 3d electrons of Fe2+ ions for the LS-NM state are more localized, The band gap increases with pressure increasing, and the LS-NM state moves into a more strong ionic state and no metal-insulator transition (MIT) occurs.
        • 基金项目:国家自然科学基金(批准号: 11104101,11004073),湖北省教育厅优秀中青年人才项目(批准号: Q20102901), 吉林大学超硬材料国家重点实验室开放课题(批准号: 201102)和黄冈师范学院博士科研启动基金资助的课题.
        • Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 11104101, 11004073), the Scientific and Technologic Research programs of Hubei Provincial Department of Education (Grant No.Q20102901), the Open the Project of State Key Laboratory of Superhard Materials (Jilin University) (Grant No. 201102), and the Doctoral Scientific Research Start-up Fund of Huanggang Normal University.
        [1]

        [2]

        [3]

        [4]

        [5]

        [6]

        [7]

        [8]

        [9]

        [10]

        [11]

        [12]

        [13]

        [14]

        [15]

        [16]

        [17]

        [18]

        [19]

        [20]

        [21]

        [22]

        [23]

        [24]

        [25]

      • [1]

        [2]

        [3]

        [4]

        [5]

        [6]

        [7]

        [8]

        [9]

        [10]

        [11]

        [12]

        [13]

        [14]

        [15]

        [16]

        [17]

        [18]

        [19]

        [20]

        [21]

        [22]

        [23]

        [24]

        [25]

      计量
      • 文章访问数:8246
      • PDF下载量:951
      • 被引次数:0
      出版历程
      • 收稿日期:2011-05-05
      • 修回日期:2012-05-10
      • 刊出日期:2012-05-05

        返回文章
        返回