Cation effect investigation on electronic structure,magnetic and optical properties of Li2Pb2CuB4O10

摘要：

　　Effect of cations on the magnetic and optical properties of Li2Pb2CuB4O10 has been explored.It is shown that Li2Pb2CuB4O10 is a paramagnetic material due to the absence of the exchange way between magnetic active units around copper ions,although a local magnetic moment about 1.59 lB exists around Cu–O.Li2Pb2CuB4O10 exhibits a UV absorption edge of 356 nm which attributes to electronic transition between Cu,B and O.It reveals that the birefringence of Li2Pb2CuB4O10 is about 0.06 at 1064 nm which is mainly due to the arrangement of quasi-plane units of CuB4O10.The roles of lithium,copper,and lead are discussed and clarified in the magnetic and optical properties.

关键词： Copper-borate DFT plus Hubbard U Magnetic susceptibility Curie-Weiss-like behavior

作者: Zhihua Yang Xuchu Huang Qiong Liu Dianwei Hou Bingbing Zhang Shengshi Huang Shilie Pan Yun Yang Min Zhang

作者单位: Key Laboratory of Functional Materials and Devices for Special Enviornment of CAS,Xinjiang Technical Key Laboratory of Functional Materials and Devices for Special Enviornment of CAS,Xinjiang Technical

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 751-754

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）