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:

    谭明秋, 陶向明, 何军辉

    FIRST-PRINCIPLES STUDY ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF PEROVSKITE RUTHENATE SrRuO3

    TAN MING-QIU, TAO XIANG-MING, HE JUN-HUI
    PDF
    导出引用
    • 用自洽的全势能线性丸盒轨道能带方法计算了氧化物体系SrRuO3(SRO)的电子结构和磁性.对于理想的立方钙钛矿结构的计算得出的电子结构明显改善了已有的计算结果:每个元胞的磁矩为129μB,按原子球划分为084μB/Ru原子和011μB/O原子;Sr原子上的自旋磁矩几乎为零;费米能级处的态密度N(EF)为435(states/Ryd/f.u.).关于实际的正交结构SRO,计算得出磁矩为108μ
      We report a self-consistent full-potential linear muffin tin orbitals(LMTO) band structure calculation on the electronic and magnetic properties of Ru-based perovskite SrRuO3(SRO) in this article. For the assumed simple cubic SRO with lattice constant a=0.392nm, the calculated spin moment per SrRuO3 unit is 1.29μB. Most part of this spin moment (approximately 65%) is located on the Ru site within a unit cell. The density of states (DOS) of electrons near the Fermi energy is 43.5 (states/Ryd/f.u.). For real orthorhombic SRO, our LSDA calculation predicts a ferromagnetic ground state with 1.08μB moment per unit formula. The Sommerfeld constant is 10.60mJ/mol·K2 deduced from the calculated DOS near the Fermi energy. All these findings showed that SRO is an itinerant ferromagnet with wide energy bands.
        • 基金项目:国家教育部留学回国人员科研启动基金(批准号:2000-367)资助的课题.
      计量
      • 文章访问数:8388
      • PDF下载量:1224
      • 被引次数:0
      出版历程
      • 收稿日期:2000-12-16
      • 修回日期:2001-06-15
      • 刊出日期:2001-11-20

        返回文章
        返回