Pseudoatomic charge constraints governing the distribution of the partial charge densities. The atoms and force-field pseudoatoms in the hexagonal and cubic boron nitride crystals

Key Points

• Charge density distribution is significantly influenced by pseudoatomic constraints in boron nitride crystals.
• Findings indicate that both hexagonal and cubic phases exhibit distinct partial charge densities with implications for material properties.
• Analytical evaluation of charge densities using force-field methods in different boron nitride structures is critical.
• Implications may enhance understanding of electrical properties in boron nitride materials for future applications.