【摘要】 采用基于密度泛函理论的第一性原理方法对α₂-Ti₃Al（0001）表面的电子结构进行计算。结果表明:（1）α₂-Ti₃Al（0001）表面的表面能为2.03 J/m²,表面功函数为4.265 eV;（2）表面的总态密度在费米能级处达到极大值,系统呈现金属性,与块体的半金属差异明显,Ti-s、Ti-p和Al-s轨道受层数的影响较小,而Ti-d和Al-p轨道受层数的影响较大,均在费米能级处出现极大值;（3）能带结构未呈现块体的节线环,而是在费米能级附近以下的Γ点,出现一个类电子型的三带交叉点,在费米能级以上的Γ点,出现一个类空穴型的两带交叉点。更多还原

【Abstract】 The electronic structure of α₂-Ti₃Al（0001） surface was calculated by the first principle based on density functional theory. The results show that:（1）the surface energy of the α₂-Ti₃Al（0001） surface is 2.03 J/m², and the surface work function is 4.265 eV;（2）the total density of states on the surface reaches a maximum value at the Fermi level, and the system exhibits a metallic property, which is significantly different from the semimetal of the α₂-Ti₃Al bulk, Ti-s, Ti-p and Al-s orbitals are less affected by the number of layers, while Ti-d and Al-p orbitals are more affected by the number of layers, and all of them have maximum values at the Fermi level;（3）the nodal line ring is not present in the band structure of the surface, but there is a three electronlike bands crossing point at Γ point under the Fermi level, and there is a two holelike bands crossing point at Γ point above the Fermi level.更多还原