Electronic Structure Properties of BaO

摘要：

　　Using the density functional theory implemented with the GGA-PBE method theoretical study on the electronic structure properties of BaO is investigated.The results such as lattice constants,density of states are in reasonable agreement with the previous calculation and experiment.The charge density distribu tion and charge density difference are also discussed,respectively.The results are useful to the investigation of BaO compound for the future experiment.

关键词： First principles Electronic Structure

作者: Hai YANG Shibo CHEN

作者单位: Physics Department Kunming College,Kunming,China,650214

会议类型: 国内会议

会议名称: 2011中国功能材料科技与产业高层论坛

会议地点: 重庆

会议语种:英文

页码: 888-890

在线出版日期: 2011-11-16（万方平台首次上网日期，不代表论文的发表时间）