Optical properties of liquid pure copper by density functional theory

Susumu Kato; Shota Ono; Atsushi Sunahara; Yuji Sato; Masahiro Tsukamoto

doi:10.1088/1361-648X/acd21a

Optical properties of liquid pure copper by density functional theory

J Phys Condens Matter. 2023 May 17;35(32). doi: 10.1088/1361-648X/acd21a.

Authors

Susumu Kato¹, Shota Ono², Atsushi Sunahara³, Yuji Sato⁴, Masahiro Tsukamoto⁴

Affiliations

¹ Research Institute for Advanced Electronics and Photonics, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan.
² Department of Electrical, Electronic and Computer Engineering, Gifu University, Gifu 501-1193, Japan.
³ Center for Materials Under eXtreme Environment (CMUXE), School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907, United States of America.
⁴ Joining and Welding Research Institute (JWRI), Osaka University, Ibaraki 567-0047, Japan.

PMID: 37137311
DOI: 10.1088/1361-648X/acd21a

Abstract

The optical properties of pure liquid copper were investigated using density functional theory with the Quantum ESPRESSO package. The effects of structural changes were investigated by comparing the electron density of states and imaginary part of the dielectric function between the crystalline and liquid states with densities near the melting point. The results indicated that the effect of interband transitions remains in the structural changes near the melting point.

Keywords: density functional theory; dielectric function; liquid copper; optical properties.