%0 Journal Article
%T 六方氮化硼单层有序缺陷和无序缺陷体系几何结构、电子结构和磁性性质的第一性原理计算<br>The geometry, electronic structure and magnetic properties of hexagonal boron nitride sheet with order defects and disorder defects: a first-principles study
%A 唐梦宇
%A 田星
%A 高姗
%A 何桢
%A 王敏
%A 周铁戈
%J 原子与分子物理学报
%D 2017
%X 采用基于密度泛函理论(DFT)的第一性原理计算方法,系统研究了12×12的六方氮化硼单层(h-BNS)有序缺陷和序缺陷对体系几何结构、电子结构和磁性性质的影响,并与理想的h-BNS、一个B原子缺陷体系(VB)、一个N原子缺陷体系(VN)进行比较. 研究发现：缺陷周围原子位置发生明显改变；硼原子缺陷体系的费米能级向下移动而氮原子缺陷体系的费米能级向上移动,并且硼原子缺陷体系费米能级的相对移动比氮原子缺陷体系费米能级的相对移动大；h-BNS本身没有磁矩,但缺陷体系都有磁矩,其中VB 和VN体系的总磁矩为1μB,其余的有序和序缺陷体系的总磁矩也都不为零且B原子缺陷体系的总磁矩明显大于N原子缺陷体系的总磁矩。<br>A first-principles calculation based on density functional theory is used to investigate the geometry, electronic structure and magnetic properties of 12×12 hexagonal boron nitride sheet (h-BNS) with order defects and disorder defects. The properties of pure h-BNS, h-BNS with a vacancy of B atom(VB) and h-BNS with a vacancy of N atom (VN) are also calculated. Results show that the atom positions around the defects have changed obviously. It can be seen from the densities of states that the Fermi levels move down in the systems with B atom defects but move up in the systems with N atom defects, and what’s more, the relative movements of the systems with B atom defects are lager than that of the systems with N atom defects. Pure h-BNS has no magnetic moments but all of other defect systems have magnetic moments and the magnetic moments of the VB and VN are 1μB. The total magnetic moments of systems with B atom defects are much larger than the systems with N atom defects.
%K 第一性原理计算
%K 序缺陷
%K 有序缺陷
%K 六方氮化硼单层&lt
%K br&gt
%K first-principles calculation
%K order defects
%K disorder defects
%K h-BNS
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16169&flag=1