测试科学与仪器2018，Vol.9Issue(1)：98-102,5.DOI:10.3969/j.issn.1674-8042.2018.01.015
CrB2(0001)表面特性和电子结构的第一性原理研究
First-principles study on properties and electron structure of CrB2 (0001) surface
卓自明 1毛红奎 2徐宏1
作者信息
- 1. 中北大学材料科学与工程学院,山西太原030051
- 2. 徐州工业职业技术学院机电工程学院,江苏徐州221140
- 折叠
摘要
Abstract
Based on a first-principles density functional plane-wave ultrasoft pseudopotential method,the surface properties of two different types of terminated CrB2 (0001) are calculated and compared,such as surface relaxation,surface energy and electricity structure.The results of surface relaxation show surface interlayer distance converges rapidly for both terminated CrB2 (0001) when the number of the atoms layers reaches 9.Through analysis of charge density difference and partial density of states (PDOS),it can be concluded that CrB2 (0001) models with B termination have smaller interface energy,stronger electronic interaction than another models and the form of termination is more stable.关键词
密度泛函计算(DFT)/表面弛豫/表面能/CrB2(0001)Key words
density functional calculations (DFT)/surface relaxation/surface energy/CrB2 (0001)分类
数理科学引用本文复制引用
卓自明,毛红奎,徐宏..CrB2(0001)表面特性和电子结构的第一性原理研究[J].测试科学与仪器,2018,9(1):98-102,5.
