Techniaue of Local & Partial Density of State Analysis for First Principle Plane Wave Pseudopotential calculation

• Main Authors: Lee, Kuo-Hua, 李國華
• Other Authors: Pong,Way-Faung, Lee,Ming-Hsien
• Format: Others
• Language: zh-TW
• Published: 1997
• Online Access: http://ndltd.ncl.edu.tw/handle/95654183899827926208

碩士 === 淡江大學 === 物理學系 === 85 === Both local density of state and partial density of states have been developed to study the electronic structure of Ni-Cu alloys. We use the method of space-cut technique to get correct local electronic structure, and radial part multiply angular part of pseudowavefunction in order to verify the validity of the partial density of states. Combining the total energy pseudopotential and partial density of states techniques to investigate the electronic structure in a series of Ni-Cu systems. According to the result of calculations, we found that the Ni d band-witdth varies as a function of Cu concentration and shows no effect of charge transfer between Ni and Cu sites. This result is in agreement with the Virtual Bound State(VBS) model to explain the electronic structure of Ni-Cu systems.