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

• 作 者: Zhihua Yang Xuchu Huang Qiong Liu Dianwei Hou Bingbing Zhang Shengshi Huang Shilie Pan Yun Yang Min Zhang
• 机 构: KeyLaboratoryofFunctionalMaterialsandDevicesforSpecialEnviornmentofCAS,XinjiangTechnicalInstituteofP
• 出 处: 第八届国际分子模拟与信息技术应用学术会议
• 发表日期: 2016年9期
• 关键词: Copper-borate DFT plus Hubbard U Magnetic susceptibility Curie-Weiss-like behavi

　　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.