Electron Momentum Density and X-ray Structure Factors of Fcc-Copper

• 作者: Bal Krishna Sharma Ghanshyam Sharma Neha Munjal Parvez Ahmad Alvi Pooja Bhambhani Vimal Vyas
• 来源期刊: 凝固态物理国际期刊(英文)
• 学科: 化学
• 关键词: MOMENTUM Density LCAO Method Electronic STRUCTURE X-Ray STRUCTURE FACTORS Metallic Behavior Etc
• 年，卷（期）: 2011,（3）
• 页码范围: 70-76
• 页数: 7页
• 分类号: O6

摘要

In this paper, we report the ground state properties i.e. electron momentum density and X-ray structure factors of fcc-copper are presented. The Am241 Compton spectrometer, which uses 59.54 keV gamma-rays, has been used for the Compton profile measurement. To compare the experimental data, the Compton profiles within the framework of linear combination of atomic orbitals (LCAO) method using Hartree–Fock (HF), density functional (DF) and hybrid B3PW schemes embodied in the CRYSTAL06 code have been computed. Among the various theoretical calculations, it is found that the present experimental data is in very good agreement with the hybrid B3PW scheme. A real-space analysis of the experimental Compton profile shows the metal-like behavior of copper The structure factors for copper are computed using hybrid B3PW scheme and compared with available experimental and theoretical data.