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.
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 | Synapse