Electronic structures and optical properties of (L12, D022)-TiAl3 and L12-Ti (Al, Pt)3 by first-principles calculation

被引：0
|
作者：
Duan, Yong-Hua [1 ,2 ]
Sun, Yong [1 ]
Lu, Li [3 ]
机构：
[1] School of Material Science and Technology, Kunming University of Science and Technology
[2] Key Lab of Advanced Materials of Yunnan Province, Kunming University of Science and Technology
[3] Yunnan Aluminum Co., Ltd.
来源：
Gongneng Cailiao/Journal of Functional Materials | 2013年 / 44卷 / 24期
关键词：
Electronic structures; First-principles; L1[!sub]2[!/sub]-Ti; (Al; Pt)[!sub]3[!/sub; Optical properties;
D O I：
10.3969/j.issn.1001-9731.2013.24.016
中图分类号：
学科分类号：
摘要：
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 generalized 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 indexes, absorption coefficients and reflectivity of L12-TiAl3, L12-Ti (Al, Pt)3 and D022-TiAl3 are calculated, respectively.
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页码：3591 / 3597
页数：6
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