原子与分子物理学报2017，Vol.34Issue(6)：1128-1134,7.DOI:10.3969/j.issn.1000-0364.2017.06.023
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
The geometries, electronic structures and magnetic properties of hexagonal boron nitride sheets with order defects and disorder defects: a first-principles study
摘要
Abstract
A first-principles calculation based on density functional theory is used to investigate the geometries, electronic structures and magnetic properties of 12 × 12 hexagonal boron nitride sheets ( h-BNS) with order de-fects and disorder defects. The properties of pure h-BNS, h-BNSs with a vacancy of B atom ( VB ) and 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 with N atom defects. What' s more, the relative movements of the systems with B atom defects are larger than those 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 both 1μB. The total magnetic moments of systems with B atom defects are much larger than the systems with N atom defects.关键词
第一性原理计算/无序缺陷/有序缺陷/六方氮化硼单层Key words
First-principles calculation/Order defects/Disorder defects/h-BNS分类
数理科学引用本文复制引用
唐梦宇,田星,高姗,何桢,王敏,周铁戈..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[J].原子与分子物理学报,2017,34(6):1128-1134,7.基金项目
天津市自然科学基金(13JCQNJC00500) （13JCQNJC00500）
河北省高等学校科学技术研究重点项目(ZD2016042) （ZD2016042）
国家大学生创新实验计划(201510055052) （201510055052）
