Density Function Theory Calculation of Crystal Properties and Electronic Structure of δ-Pu

摘要：

　　In this paper, lattice constants, elastic properties and electronic structure of δ-Pu are investigated by means of plane wave pseudo-potential method (PWP) based on density function theory (DFT).A variety of density functional theory methods have been adopted to calculate the crystal structure and elastic property of δ-Pu, and it is found that the lattice constants, bulk modulus B, shear modulus G, Youngs modulus E and Poissons ratio v calculated by spin polarization local density approximation (SP+LDA) method are in best agreement with experimental values.The electronic structure have been investigated within the framework of LDA+U, and the band structure, density of state(DOS) and partial density of state(PDOS) are calculated.Calculation results of elastic properties and electronic structure show that, δ-Pu shows obvious metallicity and well ductility, its electrons are strongly corrected and the DOS in the vicinity of the Fermi Level is mainly contributed by 5felectrons.

关键词： δ-Pu Density function theory Crystal property Electronic structure

作者: Yuan-jiang Zhu Yun-liang Gao

作者单位: Xian Research Institute of High-Tech, China, 710025

会议类型: 国际会议

会议名称: The 2016 China Functional Materials Technology and Industry Forum (2016中国国际功能材料大会暨第九届中国功能材料及其应用学术会议)

会议地点: 重庆

会议语种:英文

页码: 712-717

在线出版日期: 2016-07-25（万方平台首次上网日期，不代表论文的发表时间）