Lattice relaxation and pressure dependence of carbon and silicon impurity states in cubic boron nitride

Impurity states in environments of relaxed crystal lattices around substitutional silicon and carbon impurities at both cation and anion sites in zinc-blende boron nitride (c-BN) have been investigated by the tight binding-linear combination of muffin tin orbitals-atomic sphere approximation (TB-LMTO-ASA) method. The pressure dependence of the impurity states of both silicon (Si)- and carbon (C)-doped c-BN is also investigated in the range of 0%–9% lattice compression. Shifts of the impurity bands, and the localization of the charge distributions under pressure are analyzed.