Structure-Dependent Electronic and Optical Properties of the Martensitic Alloys TiAu

• 来源期刊: 中国物理快报（英文版）
• 学科: 物理学
• 年，卷（期）: 2002,（3）
• 页码范围: 425-428
• 页数: 4页
• 分类号: O4
• 语种: 英文

摘要

The atomic and electronic structures together with the optical properties of TiAu in the low-temperature B19 and Bll phases are calculated by using first principles local density functional approaches. Our results show that the Bll structure is more stable than B19 for the TiAu alloy in ordered equiatomic composition (Ti:Au =50:50). At Iow temperatures, the Bll structure should exist as a binary alloy from the energetic consideration.The accurate atomic positions in the unit cell have been given by fully force relaxed calculations. The calculated optical conductivities of B19 and Bll phases show a drastic change in the region of 1.5 to 3.5 e V.