Electron Localization Function and Compton Profiles of Cu₂O.

Area of Science:

• Solid State Physics
• Materials Science
• Quantum Chemistry

Background:

• Understanding the electronic structure and bonding in metal oxides is crucial for their technological applications.
• Cuprous oxide (Cu2O) exhibits complex bonding that influences its electrical and optical properties.

Purpose of the Study:

• To elucidate the nature of chemical bonding in cubic cuprous oxide.
• To evaluate the impact of self-interaction correction on theoretical calculations of electronic properties.

Main Methods:

• First-principles calculations using the linearized augmented plane-wave (LAPW) method.
• Application of the generalized gradient approximation (GGA) with and without self-interaction correction (GGA+U).
• Analysis using the electron localization function (ELF) and Compton profiles.

Main Results:

• The electron localization function indicates ionic behavior in the (110) plane and covalent character in Cu-O bonds.
• Compton profile calculations using GGA+U show the best agreement with experimental data.
• The GGA+U approach reveals a more pronounced covalent nature and greater anisotropy in directional Compton profiles.

Conclusions:

• The bonding in cubic cuprous oxide is a mix of ionic and covalent character, with GGA+U providing a more accurate description.
• Self-interaction correction significantly influences the calculated electronic properties and bonding nature.
• Theoretical Compton profiles, particularly from GGA+U, are reliable for validating experimental findings in cuprous oxide.