Local Hybrid Density Functional for Interfaces.

Area of Science:

• Computational materials science
• Solid-state physics
• Quantum chemistry

Background:

• Hybrid functionals are state-of-the-art for electronic property calculations in density functional theory (DFT).
• Accurate calculation of electronic properties in nonhomogeneous systems, like solid interfaces, remains challenging.
• The mixing parameter in hybrid functionals critically affects accuracy, especially in complex systems.

Purpose of the Study:

• To develop a novel (non)local mixing function for hybrid functionals.
• To improve the prediction of band gaps and band-edge alignments at solid interfaces.
• To achieve high accuracy comparable to GW approximation with reduced computational cost.

Main Methods:

• Proposed a density-dependent (non)local mixing function based on a local dielectric function estimator.
• Modified PBE0 and HSE06 hybrid functionals using the new mixing function.
• Calculated band gaps and band-edge alignments at interfaces for various materials.

Main Results:

• Achieved accuracy for band gaps and band-edge alignments comparable to the GW approximation.
• Demonstrated the effectiveness of the new mixing function in predicting interface properties.
• The method shows negligible increase in computational time compared to standard hybrid functionals.

Conclusions:

• The proposed (non)local mixing function offers a computationally efficient and accurate approach for electronic structure calculations at interfaces.
• This method provides a viable alternative to computationally expensive methods like GW approximation.
• The approach enhances the predictive power of hybrid functionals for solid-state systems.