((信陽師范學(xué)院 物理電子工程學(xué)院，信陽 464000))
摘 要: 用第一性原理方法分析兩種TiB2(0001)表面的幾何和電子結(jié)構(gòu)。結(jié)果表明：兩種TiB2(0001)表面都不發(fā)生重構(gòu)，但表面幾層原子都出現(xiàn)明顯的弛豫現(xiàn)象，其中以終止于硼原子的表面弛豫尤為明顯，而終止于鈦原子的表面相對較穩(wěn)定，弛豫較輕；進一步對兩種不同表面的表面能分析表明，終止于鈦原子的表面在更寬的范圍內(nèi)具有較低的表面能；這些結(jié)果說明，終止于鈦原子的表面較穩(wěn)定。
關(guān)鍵字: TiB2(0001)表面；密度泛函理論；表面弛豫；表面能
（(College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China)）
Abstract:The geometry and electronic structure of two different TiB2 (0001) surface were investigated by the method of density functional theory. The results indicate that there will be no reconstruction phenomenon for both different TiB2 (0001) surfaces, while there will be obvious relaxation, especial for the B-terminated surface, in top-three layers. The surface energies of the two kinds of surfaces are also analyzed. The results show that the surface energy of Ti-terminated is lower in much wider range compared with that of B-terminated surface. So it can be believed that Ti-terminated surface maybe the stable TiB2 (0001) surface.
Key words: TiB2 (0001) surface; density functional theory; surface relaxation; surface energy
