基于密度泛函理论(DFT)的第一性原理赝势平面波方法,采用广义梯度近似(GGA),计算了立方结构 L12-TiAl3和 L12-Ti (Al,Pt)3及四方结构D022-TiAl3的电子结构与光学性质。计算结果表明L12-TiAl3和D022-TiAl3费米能级附近价带和导带主要是由Ti的3d 和 Al 的3p 轨道贡献,而 L12-Ti(Al, Pt)3费米能级附近价带和导带则主要是由Ti的3 d和Pt的6 s 轨道贡献；同时也计算了 L12-TiAl3、L12-Ti (Al,Pt)3和D022-TiAl3的介电函数、折射率、吸收系数和反射率等。
Based on the first-principles density functional theory (DFT),the electronic structures and optical properties of cubic L12-TiAl3 and L12-Ti (Al,Pt)3 and tetragonal D022-TiAl3 are calculated by using the gener-alized gradient approximation (GGA)and plane wave pseudopotential method.The calculation results show that the valence and conduction bands of L12-TiAl3 and D022-TiAl3 near the Fermi energy of are composed of Ti 3d and Al 3p orbits while Ti 3d and Pt 6s orbits for L12-Ti(Al,Pt)3;the dielectric functions,refractive inde-xes,absorption coefficients and reflectivity of L12-TiAl3 ,L12-Ti (Al,Pt)3 and D022-TiAl3 are calculated,re-spectively.
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