Stability and charge transfer ofC3B ordered structures

Abstract

The relative stability and charge-transfer behavior of ${\mathrm{C}}_3$B ordered phases were investigated using the ab initio pseudopotential method. The total energies as well as the cohesive energies of four possible ordered structures of the ${\mathrm{C}}_3$B were calculated at 0 K by relaxing both the unit-cell parameters and the local atomic positions. Among them, the one with the hexagonal symmetry was found to have the lowest total energy, and is thus the most stable structure. The amount of charge transfer between B and C was calculated and it was found that charge was transferred from the B to C atom in all four structures.