Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb

2013

SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…