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首页> 外文期刊>Physical review >Exchange interactions from a nonorthogonal basis set: From bulk ferromagnets to the magnetism in low-dimensional graphene systems
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Exchange interactions from a nonorthogonal basis set: From bulk ferromagnets to the magnetism in low-dimensional graphene systems

机译：从非正交基准集合的交换交互：从散装铁磁杆上到低维石墨烯系统中的磁力

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摘要

We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We demonstrate that the proposed method as implemented on top of the SIESTA code reproduces the Heisenberg interactions of simple metallic bulk ferromagnets as obtained from former well-established computational approaches. Then we address sp magnetism in graphene nanostructures. For fluorinated graphene we obtain exchange interactions in fairly good agreement with previous calculations using maximally localized Wannier functions and we confirm the theoretical prediction of a 120 degrees Neel state. Associated with the magnetic edge states of a zigzag graphene nanoribbon we find rapidly decaying exchange interactions, however, with an unconventional distance dependence of exp(-root r/delta). We show that the stiffness constant derived from the exchange interactions is consistent with a previous estimate based on total energy differences of twisted spin configurations. We highlight that our method is an efficient tool for the analysis of novel hybrid nanostructures where metallic and organic components are integrated to form exotic magnetic patterns.
机译：我们提出了一种计算方法来确定各向同性旋转模型中的交换常数。该方法使用从基于非正交基集的密度函数方案计算的Hamiltonian和重叠矩阵。我们证明，在午首典可的顶部实施的所提出的方法可再现简单金属散装铁磁体的Heisenberg相互作用，如从前熟悉的计算方法所获得的。然后我们在石墨烯纳米结构中地解决SP磁力。对于氟化石墨烯，我们通过最大局部定位的若要函数获得与先前的计算相当愉快的交换相互作用，并确认了120度的NEEL状态的理论预测。然而，与Zigzag Graphene纳米·纳米的磁边状态相关联，我们发现快速衰减的交换相互作用，具有exp（-Root r / delta）的非常规距离依赖性。我们表明，从交换相互作用衍生的刚度常数与基于扭曲自旋配置的总能量差异的先前估计一致。我们强调，我们的方法是分析新型杂化纳米结构的有效工具，其中金属和有机组分被整合以形成异国情调的磁图案。

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  • 来源
    《Physical review》 |2019年第22期|224412.1-224412.12|共12页
  • 作者

    Oroszlany Laszlo; Ferrer Jaime; Deak Andras; Udvardi Laszlo; Szunyogh Laszlo;

  • 作者单位

    Eotvos Lorand Univ Dept Phys Complex Syst Pazmany Peter Setany 1-A H-1117 Budapest Hungary|Budapest Univ Technol & Econ MTA BME Lendulet Topol & Correlat Res Grp Budafoki Ut 8 H-1111 Budapest Hungary;

    Univ Oviedo Dept Fis Oviedo 33007 Spain|Univ Oviedo CSIC Nanomat & Nanotechnol Res Ctr CINN Oviedo 33007 Spain;

    Budapest Univ Technol & Econ Dept Theoret Phys Budafoki Ut 8 H-1111 Budapest Hungary|Budapest Univ Technol & Econ MTA BME Condensed Matter Res Grp Budafoki Ut 8 H-1111 Budapest Hungary;

    Budapest Univ Technol & Econ Dept Theoret Phys Budafoki Ut 8 H-1111 Budapest Hungary|Budapest Univ Technol & Econ MTA BME Condensed Matter Res Grp Budafoki Ut 8 H-1111 Budapest Hungary;

    Budapest Univ Technol & Econ Dept Theoret Phys Budafoki Ut 8 H-1111 Budapest Hungary|Budapest Univ Technol & Econ MTA BME Condensed Matter Res Grp Budafoki Ut 8 H-1111 Budapest Hungary;

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