TiN_x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 TiN_x 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。

By means of LMTO-ASA method and the supercell approach, we have calculated the electronic structures of the three stable phases in Ti-N system, i.e., α-Ti, ε-Ti2N and δ-TiN. Then, we chose these stable phases as the samples of the Ti-N system and used the statistical supercell method to calculate the electronic structures of TiNx system. Furthermore, the joint density of states for TiNx system have been calculated and the results have been utilized to investigate the optical properties of TiNx system. In comparison with the joint density of states for gold, we found that the TiNx films present golden colour in the range of x from 0.4 to 0.6.