| CrB2(0001)表面特性和电子结构的第一性原理研究 |
| |
| 引用本文： | 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, 0(1): 98-102. DOI: 10.3969/j.issn.1674-8042.2018.01.015 |
| |
| 作者姓名： | 卓自明 毛红奎 徐宏 |
| |
| 作者单位： | 中北大学材料科学与工程学院,山西太原030051;徐州工业职业技术学院机电工程学院,江苏徐州221140中北大学材料科学与工程学院,山西太原,030051 |
| |
| 摘 要： | 基于第一性原理的密度泛函平面波赝势方法,对两种不同终端CrB2(0001)的表面性能:表面弛豫、表面能和电子结构等进行了计算和分析.当CrB2(0001)表面结构原子层数达到9时,表面层间距快速收敛.通过分析差分电荷密度和态密度(PDOS),可以得出硼终结CrB2(0001)表面结构比铬终结CrB2(0001)具有较小的界面能和较强的电子相互作用,表面更稳定.
|
| 关 键 词： | 密度泛函计算(DFT) 表面弛豫 表面能 CrB2(0001) density functional calculations (DFT) surface relaxation surface energy CrB2 (0001) |
First-principles study on properties and electron structure of CrB2 (0001) surface |
| |
| ZHUO Zi-ming,MAO Hong-kui,XU Hong. First-principles study on properties and electron structure of CrB2 (0001) surface[J]. Journal of Measurement Science and Instrumentation, 2018, 0(1): 98-102. DOI: 10.3969/j.issn.1674-8042.2018.01.015 |
| |
| Authors: | ZHUO Zi-ming MAO Hong-kui XU Hong |
| |
| 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. |
| |
| Keywords: | |
| 本文献已被 万方数据 等数据库收录！ |
|
