立方相KNbO_3晶体本征空位点缺陷的电子结构研究

Study of the Electronic Structure of Cubic KNbO_3 Crystal with Intrinsic Point Defects

利用第一性原理从头计算方法对立方相KNbO_3晶体的肖特基缺陷的稳定性、能带结构、电子态密度和磁性性质进行了研究。发现含本征点缺陷的KNbO_3体系结构稳定;K,Nb空位诱导KNbO_3缺陷晶体产生铁磁性;O空位则无此性质。K空位诱导KNbO_3缺陷晶体磁性源于O原子2p轨道退简并;Nb空位诱导KNbO_3缺陷晶体磁性源于O-2p电子极化。

The structural stability,electronic structures and magnetic properties of intrinsic point defects of cubic KNbO 3 crystal were investigated using ab initio method of first-principles.The results of computation show that the potassium,niobium and oxygen vacancies in KNbO 3 systems are stable.Both potassium and niobium vacancies can generate a magnetic,but the oxygen vacancy can not generate a magnetic.The origin of the magnetism in KNbO 3 is the partial polarized oxygen 2p electrons for the potassium and niobium vacancies.