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We present a systematic study of the correlation-induced corrections to theelectronic band structure of zinc-blende BN. Our investigation employs an abinitio wave-function-based local Hamiltonian formalism which offers a rigorousapproach to the calculation of the polarization and local charge redistributioneffects around an extra electron or hole placed into the conduction or valencebands of semiconducting and insulating materials. Moreover, electroncorrelations beyond relaxation and polarization can be readily incorporated.The electron correlation treatment is performed on finite clusters. Inconducting our study, we make use of localized Wannier functions and embeddingpotentials derived explicitly from prior periodic Hartree-Fock calculations.The on-site and nearest-neighbor charge relaxation bring corrections of severaleV to the Hartree-Fock band gap. Additional corrections are caused bylong-range polarization effects. In contrast, the dispersion of theHartree-Fock bands is marginally affected by electron correlations. Our finalresult for the fundamental gap of zinc-blende BN compares well with thatderived from soft x-ray experiments at the B and N K-edges.

Correlation-induced corrections to the band structure of boron nitride: a wave-function-based approach