原子与分子物理学报Issue(5)：783-790,8.DOI:103969/j.issn.1000-0364.2015.10.011
5d过渡金属原子掺杂氮化铝纳米管电子结构、磁性性质的第一性原理计算
Electronic and magnetic properties of 5 d atoms doped aluminium nitride nanotubes：a first-principles calculation
摘要
Abstract
A first-principles calculation based on density functional theory is carried out to reveal the geometry, electronic structure and magnetic properties of aluminium nitride nanotubes ( AlNNTs) , whose Al/N atoms are substituted by 5d atoms (Al5d or N5d). The pure-AlNNTs and AlNNTs with Al vacancy (VAl) and N vacancy (VN) are also investigated for comparison. Results show that the local symmetry of Al5d system is similar to C3v, while the N5d system exhibits a large geometric deviation from C3v. When AlNNTs are doped by the same 5d at-om, the bonding energy of Al5d is higher than that of N5d;when 5d atoms substitute for Al/N atoms, the bonding energy of system decreases along with the atomic number growth. There exist obvious impurity energy levels in the band gap, and the densities of states ( DOSs) are presented. The total magnetic moment differs from each other when doped by different atoms, and the total magnetic moments of doped systems present a strong regulari-ty. The impurity energy levels and total magnetic moments are explained by the molecular orbital theory under C3v local symmetry.关键词
第一性原理计算/氮化铝纳米管/5d过渡金属原子/分子轨道理论Key words
First-principles calculation/AlN nanotubes/5 d atoms/Molecular orbital theory分类
数理科学引用本文复制引用
王鹏,陈依心,耿朝晖,张梓璇,蔡丹云,郑宇斐,张召富,周铁戈..5d过渡金属原子掺杂氮化铝纳米管电子结构、磁性性质的第一性原理计算[J].原子与分子物理学报,2015,(5):783-790,8.基金项目
天津自然科学基金(13JCQNJC00500) （13JCQNJC00500）
南开大学百项工程(BX11254) （BX11254）
