LI Yegu,SHEN Yanhong,YU You,et al.Research on Electronic Structures and Optical Properties of W-Mo Alloys[J].Journal of Chengdu University of Information Technology,2024,39(01):108-112.[doi:10.16836/j.cnki.jcuit.2024.01.016]
钨钼合金的电子结构和光学性质的研究
- Title:
- Research on Electronic Structures and Optical Properties of W-Mo Alloys
- 文章编号:
- 2096-1618(2024)01-0108-05
- 分类号:
- O472+.2
- 文献标志码:
- A
- 摘要:
- 采用基于密度泛函理论的第一性原理研究钨金属及其掺杂合金W0.75Mo0.25和W0.5Mo0.5 的电子结构和光学性能。电子结构的计算结果显示:随着纯W中掺入Mo的比例不断增加,其合金的整体费米能级上升,导带宽度变窄,热导率上升。光学性质的计算结果表明:随着Mo掺入比例的增加,其合金的介电常数先增大后减小,吸收范围减小,吸收强度降低,能量损失峰值减小,且曲线总体向低能方向移动。
- Abstract:
- The electronic structures and optical properties of tungsten metal and its doped alloysW0.75Mo0.25 and W0.5Mo0.5 are investigated by using the first principles based on density functional theory. The calculation results of the electronic structure of W and W0.75Mo0.25 and W0.5Mo0.5 show that the overall Fermi level rises, the width of their conduction reduces, and their thermal conductivity increases as the Mo concentration in pure W is elevated. The computed results of optical properties of W andW0.75Mo0.25 and W0.5Mo0.5 demonstrate that the dielectric constants of the alloys raise first and then decrease, the absorption range decreases,the absorption intensity decreases,the peak energy loss decreases, and the curve generally moves to the direction of low energy with the increase of Mo content.
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备注/Memo
收稿日期:2022-10-04
基金项目:国家自然科学基金资助项目(11904037); 四川省科技计划资助项目(2022NSFSC1796)
通信作者:沈艳红.E-mail: shyh@cuit.edu.cn