First Principles Investigation of Electronic Structure,Chemical Bonding,Elastic and Optical Properties of Novel Rhenium Nitrides

摘要：

　　We investigate the electronic structure,chemical bonding,optical and elastic properties of the novel Rhenium Nitrides,hexagonal phase Re3N and Re2N by using density-functional theory (DFT) within generalized gradient approximation (GGA).The calculated equilibrium lattice constants of both Re3N and Re2N are in reasonable agreement with the experimental results.The band structure along the higher symmetry axes in the Brillouin zone,the density of states (DOS) and the partial density of states (PDOS) are presented.The calculated energy band structures and DOS show that Re3N and Re2N are metal compounds.The DOS and PDOS show that the DOS at the Fermi level (EF) is located at the bottom of a valley and originate mainly from the 5d electrons of Re.Population analyses suggest that the chemical bonding in Re3N and Re2N has predominantly covalent character with mixed covalent and ionic characteristics.The dielectric function,reflectivity,absorp-tion coefficient,refractive index,electron energy-loss function and optical conductivity are presented in an energy range for discussing the optical properties of Re3N and Re2N.Basic mechanical properties,such as elastic constants cij,bulk modulus B and shear modulus G are calculated.The Youngs modulus E,Poissons ratio v and BH/GH are also predicted.Results conclude that the hexa-gonal phase Re3N and Re2N are mechanical stable and behaves in a ductile manner.Polycrystalline elastic anisotropy is also derived from polycrystalline bulk modulus B and shear modulus G.

关键词： Re3N Re2N first principles electronic structure optical properties elastic properties

作者: Qinglin Xia Liuxian Pan Yuandong Peng Liya Li Hongzhong Wang Rui Bao Jianhong Yi

作者单位: School of Physics and Electronics and State Key Laboratory for Powder Metallurgy,Central South Unive Department of Engineering in Electronics and Information,Hunan International Economics University,Ch School of Physics and Electronics and State Key Laboratory for Powder Metallurgy,Central South Unive

会议类型: 国际会议

会议名称: The Seventh China International Conference on High-Performance Ceramics (第七届先进陶瓷国际研讨会(CICC-7))

会议地点: 厦门

会议语种:英文

页码: 883-889

在线出版日期: 2011-11-04（万方平台首次上网日期，不代表论文的发表时间）