Ab–initio method with Density Functional Theory using to Study of the electronic structure and mechanical properties of BN Nanocrystals

Abstract

Using first principles density functional theory calculations, we systematically studied the electronic and mechanical properties of boron nitride nanocrystals with the range (0  50)GPa. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states , bulk modulus and speed of sound …etc for (8 , 16 , 54 and 64 ) atom. It is found that shape effect on the energy gap , conduction and valance bands. Moreover the lattice constant decrease with increase number of core while bulk modulus and speed of sound increases. The effect of pressure increase the bulk modulus and plasmon energy.