Electronic Structure of Substoichiometric with Zr_3N_4 Metal-Vacancies
- 物理技术－已发表论文 
【中文摘要】 具有有序金属缺位的Zr_3N_4的电子?构?用局域密度泛函(LDF)全电子LMTO方法进行了计算,结果表明,同理想化学比的ZrN相比,Zr_3N_4的?带不出现p-d带隙,同时由于N 2P和Zr 4d之间的耦合,在p-d带之间Fermi能附近出现特征的Zr缺位能?和小态密度峰,导致有序的Zr_3N_4并非理想的绝缘体。 【英文摘要】 Electronic structure of Zr3N4 with ordered Zr-vacancy has been calculated by LDF-LMTO method. The results show that the primary difference of band structure of Zr3N4 as compared with its stoichiometric ZrN is that a characteristic Zr-vacancy band and a little DOS peak near Ep appear in a range of energy between p and d-bands, instead of leading to a band-gap. Therefore, the ordered Zr3N4 is not an ideal insulator.