ZHUO Zi-ming1,2, MAO Hong-kui1, XU Hong1
（1. School of Materials Science and Engineering, North University of China, Taiyuan 030051, China；2. School of Mechatronic Engineering, Xuzhou College of Industrial Technology, Xuzhou 221140, China）
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.
Key words： density functional calculations (DFT); surface relaxation; surface energy； CrB2(0001)
CLD number： O485; O647.11 Document code： A
Article ID： 1674-8042（2018）01-0098-05 doi： 10.3969/j.issn.1674-8042.2018.01.015
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表面特性和电子结构的第一性原理研究
卓自明1,2， 毛红奎1， 徐 宏1
（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）
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)
引用格式： ZHUO Zi-ming, MAO Hong-kui, XU Hong. First-principles study on properties and electron structure of CrB2(0001) surface. Journal of Measurement Science and Instrumentation, 2018, 9(1)： 98-102. ［doi： 10.3969／j.issn.1674-8042.2018.01.015］
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