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Electron Localization Function and Compton Profiles of Cu2O.

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This study investigates bonding in cubic cuprous oxide using electron localization function and Compton profiles. The GGA+U approach, incorporating self-interaction correction, best matches experimental data, revealing mixed ionic and covalent bonding characteristics.

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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.