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arXiv 0909.4924cond-mat.mtrl-scicond-mat.mes-hall
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二维BN $_{1-x}$ O $_x$和B $_{1-x}$ Si $_x$ N的磁性：极化巡游电子和局域电子

Magnetism in 2D BN$_{1-x}$O$_x$ and B$_{1-x}$Si$_x$N: polarized itinerant and local electrons

Ru-Fen Liu, Ching Cheng

备注：
accepted by RPB
发表信息：
Phys. Rev. B 81, 104407 (2010)
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摘要：

采用基于密度泛函理论的第一性原理方法，研究了不同浓度的氧原子和硅原子分别取代氮原子（O $_\mathrm{N}$）和硼原子（Si $_\mathrm{B}$）后，二维六方氮化硼片层的磁性.我们证明了可能形成的三个不同的阶段的磁化能量计算自洽的铁磁（ME $_{\mathrm{FM}}$）和反铁磁（ME $_{\mathrm{AFM}}$）状态的基础上，即与ME $_{\mathrm{FM}}$ =ME $_{\mathrm{AFM}}$的顺磁相，与ME $_{\mathrm{FM}}$ $>$ ME $_{\mathrm{AFM}}$的铁磁相，最后与有限ME $_{\mathrm{FM}}$但零ME $_{\mathrm{AFM}}$的极化巡回电子。虽然O $_\mathrm{N}$系统被发现存在于所有三个阶段，没有倾向于形成的极化巡游电子被观察到的Si $_\mathrm{B}$系统，虽然存在的其他两个阶段被确定。这两个系统的不同行为与作为氧和硅浓度的函数的磁化能量的不同特征相关联。最后，讨论了极化巡游电子相位对O原子分布和外加应变的鲁棒性。

英文摘要：

We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron (Si$_\mathrm{B}$) respectively. We demonstrate the possible formation of three distinct phases based on the magnetization energy calculated self-consistently for the ferromagnetic (ME$_{\mathrm{FM}}$) and antiferromagnetic (ME$_{\mathrm{AFM}}$) states, i.e. the paramagnetic phase with ME$_{\mathrm{FM}}$=ME$_{\mathrm{AFM}}$, the ferromagnetic phase with ME$_{\mathrm{FM}}$$>$ME$_{\mathrm{AFM}}$ and finally the polarized itinerant electrons with finite ME$_{\mathrm{FM}}$ but zero ME$_{\mathrm{AFM}}$. While the O$_\mathrm{N}$ system was found to exist in all three phases, no tendency towards the formation of the polarized itinerant electrons was observed for the Si$_\mathrm{B}$ system though the existence of the other two phases was ascertained. The different behavior of these two systems is associated with the diverse features in the magnetization energy as a function of the oxygen and silicon concentrations. Finally, the robustness of the polarized itinerant electron phase is also discussed with respect to the O substitute atom distributions and the applied strains to the system.

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