TiNx系统的电子结构及所关联的光学性质

量子电子学报 , 2003, 20(1): 109-113. doi: 10.3969/j.issn.1007-5461.2003.01.021

TiNx系统的电子结构及所关联的光学性质

张志鹏 ^1, , 李书平 ^2, , 林海 ^3, , 沈耀文 ^4,

1.厦门大学物理系,厦门,361005

2.厦门大学物理系,厦门,361005

3.厦门大学物理系,厦门,361005

4.厦门大学物理系,厦门,361005

基金项目: 福建省自然科学基金(F99031)

关键词： TiNx系统 , 电子结构 , 光学性质

Electronic Structures and Their Correlation with Optical Properties for TiNx System

本文使用LMTO-ASA能带方法和超原胞方法计算了Ti-N系统中三个稳定相(α-Ti,ε-Ti2N和δ-TiN)的电子结构,然后通过将这三个稳定相作为样本并借助于统计超原胞方法,本文全面计算了TiNx系统的电子结构.在这基础上,我们又进一步计算了TiNx系统的联合态密度,并利用所得结果初步探讨了TiNx系统的光学性质.通过与金的联合态密度的比较,我们得到了当组分x在0.4至0.6范围内,TiNx镀膜表观上可呈现金黄色.

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TiNx系统的电子结构及所关联的光学性质

Electronic Structures and Their Correlation with Optical Properties for TiNx System

参考文献