Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations
Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations
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通过第一原理赝势计算石墨氮化硼片中空位的磁性
DOI：
10.1103/physrevb.75.193409
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发表时间：
2007-05-01
影响因子：
3.7
通讯作者：
Xue, D. S.
中科院分区：
文献类型：
--
作者：
Si, M. S.;Xue, D. S.
用从头算方法计算了石墨氮化硼片（g-BN）中空位的磁性。通过对该体系的全自旋极化描述，我们证明了氮空位（V-N）或硼空位（V-B）可以诱导自发磁化。这些固有空位的磁性表明，了解它们在最近观察到的无金属材料磁性中的作用是很重要的。
We use ab initio methods to calculate the magnetic properties of vacancies in a graphitic boron nitride sheet (g-BN). By applying a full spin-polarized description to the system, we demonstrate that the nitrogen vacancy (V-N) or the boron vacancy (V-B) can induce spontaneous magnetization. The magnetic nature of these intrinsic vacancies suggests that it is important to understand their role in the recently observed magnetism in the metal-free materials.