中文摘要：

运用相对论密度泛函理论和嵌入分子团簇方法，模拟计算了具有7相CuI晶体的本征缺陷态电子结构,结果表明，四面体间隙Cu和Cu空位最有可能在禁带中引入浅施主和受主能级，从而形成施主．受主对（DAP），产生420-430nm的DAP复合发光．

英文摘要：

The electronic structures of γ phase copper iodide crystal and the intrinsic point defects associated with iodine and copper have been studied with relativistic density functional theory and embedded cluster method. The simulations for point defects show that the tetrahedron interstitial copper atoms and copper vacancies may lead to the shallow donor and acceptor levels in the energy gap, which is related with the origins of the broad donor-acceptor pair recombination luminescence band 420-430 nm of CuI crystal.