Department of Physics, Pukyong National University, Busan 608-737, Korea.
J Phys Condens Matter. 2011 Feb 16;23(6):066001. doi: 10.1088/0953-8984/23/6/066001. Epub 2011 Jan 24.
Using the full potential linearized augmented plane wave method, we have investigated the magnetic properties of a hexagonal boron nitride (h-BN) monolayer induced by a 0.5 monolayer of oxygen (O) and fluorine (F). It has been observed that the F and O adlayers are adsorbed on the boron top site in the most stable structure. We find that both systems display ferromagnetic ground states. In F/BN, the calculated magnetic moments of F and N atoms are 0.18 and 0.44 μ(B), respectively. Also, the band structure of F/BN is very close to half-metallic. This result is fundamentally different from that found with the pseudo-potential method (Zhou et al 2010 Phys. Rev. B 81 085442). In O/BN, the calculated magnetic moments of O and N atoms are 0.91 and 0.4 μ(B), respectively. The calculated band structure shows a metallic state. Using mean-field theory, the estimated Curie temperature is about 185 K when we assume a three-dimensional interaction. Very interestingly, it has been found that the O/BN may show a ferromagnetic ground state far beyond room temperature. In addition, the calculated x-ray absorption spectroscopy and x-ray magnetic circular dichroism are presented.
利用完全势线性缀加平面波方法，我们研究了由 0.5 个单层氧（O）和氟（F）引起的六方氮化硼（h-BN）单层的磁性质。我们观察到 F 和 O 吸附层以最稳定的结构吸附在硼的顶位上。我们发现这两个体系都显示出铁磁基态。在 F/BN 中，F 和 N 原子的计算磁矩分别为 0.18 和 0.44μ(B)。此外，F/BN 的能带结构非常接近半金属。这一结果与赝势方法（Zhou 等人，2010 年，Phys. Rev. B 81 085442）的结果有根本的不同。在 O/BN 中，O 和 N 原子的计算磁矩分别为 0.91 和 0.4μ(B)。计算出的能带结构显示出金属态。在假设三维相互作用的情况下，使用平均场理论，估计居里温度约为 185 K。非常有趣的是，已经发现 O/BN 可能在远高于室温的情况下显示出铁磁基态。此外，还给出了计算的 X 射线吸收光谱和 X 射线磁圆二色性。
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