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Origin of ferromagnetism in molybdenum dioxide from ab initio calculations

机译：从头算计算中二氧化钼中铁磁性的起源

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摘要

We have performed spin-polarized calculations of the unexpected ferromagnetism in ultrathin films of molybdenum dioxide (MoO_2) within the framework of density-functional theory. It is found that the ideal bulk MoO_2 is metallic and nonmagnetic. Bulk MoO_2 with Mo vacancy, O vacancy, Mo interstitial, or O interstitial remains to be nonmagnetic. Using slab calculation, we observed ferromagnetism in both oxygen-rich and -poor MoO_2 (100) surfaces with average surface magnetic moment 1.53 and 0.69μ_B per surface Mo atom, respectively. The partial density of states of surface Mo atom at the Fermi level (E_F) is much larger than that of the Mo atom in the center of the slab and in bulk MoO_2, which indicates that ferromagnetism in surface (100) is due to Stoner instability. Enrichment of oxygen at the surface is found to be more favorable for ferromagnetism in MoO_2 (100). The 2p states of surface oxygen atoms are significantly hybridized with the Ad states of Mo atoms and are appreciably spin polarized.
机译：我们已经在密度泛函理论的框架内对超薄二氧化钼（MoO_2）薄膜中的意外铁磁性进行了自旋极化计算。发现理想的块状MoO_2是金属的和非磁性的。带有Mo空位，O空位，Mo间隙或O间隙的块状MoO_2仍然是非磁性的。使用平板计算，我们观察到富氧和贫MoO_2（100）表面的铁磁性，每个表面Mo原子的平均表面磁矩分别为1.53和0.69μB。处于费米能级（E_F）的表面Mo原子的状态局部密度比板坯中心和块体MoO_2中的Mo原子的局部密度大得多，这表明表面（100）中的铁磁性是由斯托纳不稳定性引起的。发现表面上的氧气富集更有利于MoO_2（100）中的铁磁性。表面氧原子的2p态与Mo原子的Ad态显着杂交，并且明显自旋极化。

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  • 来源
    《Physical review》 |2010年第1期|012402.1-012402.4|共4页
  • 作者

    Jawad Nisar; Xiangyang Peng; Rajeev Ahuja;

  • 作者单位

    Condensed Matter Theory Group, Department of Physics and Materials Science, Uppsala University, P.O. Box 530, S-751 21 Uppsala, Sweden;

    Condensed Matter Theory Group, Department of Physics and Materials Science, Uppsala University, P.O. Box 530, S-751 21 Uppsala, Sweden;

    Condensed Matter Theory Group, Department of Physics and Materials Science, Uppsala University, P.O. Box 530, S-751 21 Uppsala, Sweden Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden;

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  • 关键词

    surface magnetism; theories and models of crystal defects;

    机译：表面磁晶体缺陷的理论与模型;

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