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用DV-X_α和EH-CO法对系列金属叠氮化物的基态和激发态电子结构,它们的具阳离子空位体系和叠氮化铅掺杂体系的电子结构,以及晶体能带结构,实施了较系统的计算研究.发现N~-_3失电子跃迁的难易与离子型金属叠氮化物的感度之间存在平行关系;叠氮化铅的阳离子空位和一价金属掺杂使感度增大,二价掺杂影响较小,三价掺杂使感度减小;碱金属叠氮化物带隙大、带宽小、前沿电子跃迁能大且使N~-_3失电荷少,故比重金属叠氮化物难于导电和钝感。
The ground-state and excited-state electronic structures of the series of metal azides, the electronic structures of their cationic vacancy systems and lead azide-doped systems, and the crystal energy band structures were implemented using the DV-X_α and EH-CO methods. We find that there is a parallel relationship between the difficulty of transition from N ~ -_3 to the susceptibility of ionic metal azide.Cationic vacancies and monovalent metal doping lead azide increase sensitivity, The influence of doping is small, and the sensitivity is reduced by trivalent doping. Alkali metal azide has large band gap, small bandwidth, large frontier electron transition energy and less charge loss of N ~ -_3, so the specific gravity of metal azide is hard to be Conductive and insensitive.