Optical properties of liquid pure copper by density functional theory

Area of Science:

• Condensed matter physics
• Materials science
• Computational physics

Background:

• Understanding the optical properties of liquid metals is crucial for various applications.
• Copper's behavior near its melting point presents unique challenges for theoretical modeling.
• Previous studies have often focused on crystalline structures, leaving liquid-state properties less explored.

Purpose of the Study:

• To investigate the optical properties of pure liquid copper.
• To analyze the impact of structural transformations on electronic states and optical behavior.
• To determine if interband transitions persist in liquid copper.

Main Methods:

• Utilized density functional theory (DFT) for electronic structure calculations.
• Employed the Quantum ESPRESSO computational package.
• Compared electron density of states and imaginary dielectric function between crystalline and liquid copper states near the melting point.

Main Results:

• Observed that interband transitions persist in liquid copper.
• Structural changes near the melting point do not eliminate the effect of interband transitions.
• Calculated optical properties reflect the electronic structure of liquid copper.

Conclusions:

• Liquid copper exhibits optical properties influenced by persistent interband transitions.
• DFT calculations provide valuable insights into the behavior of liquid metals.
• The findings contribute to a deeper understanding of metallic bonding and electronic behavior in the liquid phase.