N掺杂LaAlO_3电子结构的第一性原理研究  

First-principles Study on Electronic Structure of N-doped LaAlO_3

作　　者：李强 谭兴毅 LI Qiang;TAN Xing-yi(School of Advanced Materials and Mechatronic Engineering, Hubei Minzu University, Enshi 445000, China;Institute ofUniversity-industry Cooperation for Advanced Material Forming and Equipment, Hubei Minzu University, Enshi 445000, China)

机构地区：[1]湖北民族大学新材料与机电工程学院,恩施445000 [2]湖北民族大学新材料成型及装备技术产学研中心,恩施445000

出　　处：《人工晶体学报》2019年第1期117-121,共5页Journal of Synthetic Crystals

基　　金：湖北省自然科学基金(2014CFB619);湖北民族学院博士科研启动基金(MY2012B006)

摘　　要：采用第一性原理计算N掺杂LaAlO_3的稳定性、电子结构和磁学性质。计算结果表明:N掺杂LaAlO_3的结构稳定;而且从生成焓数值看,替位掺杂比间隙掺杂结构更稳定。形成能计算结果表明,还原环境比氧化环境更适合N掺杂,并且在还原环境下,NH3作为N源生成替位掺杂的LaAlO_3-xNx的形成能最小,即最容易形成替位掺杂。N替代LaAlO_3中的O原子和位于LaAlO_3晶胞间隙均产生铁磁性,其磁性均源于掺杂N-2p电子与体系价带顶O-2p电子间的p-p耦合作用。The structural stability,electronic structures,formation energy and magnetic properties of N-doped LaAlO 3 were studied by first-principles calculations.The numerical calculation results show that the N-doped LaAlO 3 systems are stable.The nitrogen atom substituted O position of LaAlO 3 is more stable than inserted space of LaAlO 3 in view of enthalpy of formation.The reduction condition is better than oxidation condition for synthetizing N-doped LaAlO 3 in the view of formation energy.N atom substituted O position of LaAlO 3 and N atom inserted space of LaAlO 3 have ferromagnetic properties,due to p-p coupling between 2p electronic of N atom and 2p electronic of O atom in valence-band top.

关 键 词：LAALO3 缺陷 磁学性质 电子结构 第一性原理 

分 类 号：O469[理学—凝聚态物理]