ab initio Studies on Molecular Conductor (BEDSe-TTF)2[Fe(CN)5NO]

• 作 者: YAO Kai-Lun TU Hai-Bo WANG Wei
• 机 构: PhysicsDepartmentandStateKeyLaboratoryofLaserTechnology,InternationalCenterforMaterialsPhysics
• 出 处: 理论物理通讯：英文版
• 发表日期: 2001年12期
• 关键词: MOLECULAR conductor ELECTRONIC BAND structure MAGNET

In this paper the ab initio study using pseudopotential plane wave method with the local spin density functional approximation is presented for the molecular conductor (BEDSe-TTF)2[Fe(CN)5NO]. The mean electronic density distributions are obtained, and we