采用第一性原理计算了Bi掺杂BaTiO3陶瓷3种不同的晶格缺陷结构,分别为单独的BiBa掺杂缺陷模式(BTB模型),1个BiBa掺杂缺陷与1个VBa钡空位同时存在(BTB1模型),符合化学计量比的BiBa掺杂缺陷与VBa钡空位缺陷模式(BTB2模型).BTB模型显示缺陷结构是由施主掺杂机制控制的,Bi与周围的O原子形成典型的离子键,Ti4+-被还原成Ti3+.在BTB1模型中钡空位的存在则影响了Bi在晶格中与O的相互作用,Bi偏离初始的中心位置,与邻近的3个氧原子形成了弱的共价键,而正是由于这些弱的共价键导致缺陷附近的[TiO6]八面体产生较大畸变,削弱了Ti4+的极化能力,使缺陷附近的[TiO6]八面体极化能力减弱,此时缺陷结构是由Ba2+离子空位补偿机制控制的.而BTB2模型可以看成是BTB模型与BTB1模型的叠加,因此缺陷结构是由施主掺杂机制与Ba2+离子空位补偿机制共同控制的.
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