[16p-W9_323-1~16] 13.2 Exploratory Materials, Physical Properties, Devices

5:00 PM - 5:15 PM JST(8:00 AM - 8:15 AM UTC)

[16p-W9_323-15] Ab Initio Spectral Function Calculations of Nickel Disilicide with Full-Frequency GW approximation

〇Jun Inagaki¹ (1.HiSOR)

Keywords:

first-principles calculations,Silicides,Full-frequency GW approximation

With the rapid progress of ARPES techniques, first-principles computational frameworks that can be directly compared with experiments have been actively developed. In this work, we are currently developing a post-processing tool to compute and visualize the ab initio spectral function from full-frequency GW calculations. Results for the development-platform material, NiSi₂, exhibit prominent peak structures and significant linewidth broadening. We will also present results for additional materials at the conference.