Semiconductor Charge Densities with Hard-Core and Soft-Core Pseudopotentials

Key Points

• The aim is to compare the valence charge densities of bulk silicon calculated using different types of pseudopotentials.
• Calculated bulk silicon charge densities in a parallel manner using three pseudopotential types: traditional weak, strongly repulsive core, and full potential.
• Compared the charge densities to analyze the agreement and effects on bond-charge shape.
• The charge densities from the strongly repulsive core and full potential methods show excellent agreement.
• The traditional weak pseudopotential results reveal a somewhat modified bond-charge shape compared to the other two.