Self-interaction correction in multiple scattering theory: application to transition metal oxides.

Area of Science:

• Condensed matter physics
• Materials science
• Computational chemistry

Background:

• Accurate electronic structure calculations are crucial for understanding material properties.
• Self-interaction error in local spin density approximation can affect predictions for correlated systems.
• Transition metal monoxides exhibit complex electronic and magnetic behaviors.

Purpose of the Study:

• To implement and apply the self-interaction corrected (SIC) local spin density approximation (LSDA) within the Korringa-Kohn-Rostoker (KKR) band structure method.
• To investigate the electronic structure, magnetic moments, and energy gaps of transition metal monoxides.
• To compare the KKR-SIC results with previous calculations and explore the effects of cation vacancies in NiO.

Main Methods:

• Self-interaction corrected (SIC) local spin density approximation (LSDA).
• Korringa-Kohn-Rostoker (KKR) band structure method.
• Coherent Potential Approximation (CPA) and supercell calculations for disordered systems.

Main Results:

• The KKR-SIC method provides accurate electronic structures, magnetic moments, and energy gaps for transition metal monoxides.
• Comparison with previous SIC results highlights the robustness of the KKR implementation.
• Analysis of NiO with cation vacancies using CPA and supercell methods reveals their impact on electronic structure.

Conclusions:

• The SIC-LSDA implemented in the KKR method is a reliable tool for studying the electronic properties of transition metal monoxides.
• The KKR-CPA approach is effective for modeling disordered systems like NiO with vacancies.
• This work advances the understanding of electronic and magnetic properties in correlated oxide materials.