Ab initio calculation of band structure, x‐ray emission, quantum yield, and electron‐energy‐loss spectra of hexagonal boron nitride

The band structure of hexagonal boron nitride (BN) has been calculated using an ab initio linear combination of pseudoatomic‐orbitals method. The calculated band structure confirms a previous finding that this material is an indirect band‐gap insulator and has two empty interlayer bands. Projected densities of states are compared with the experimental x‐ray emission spectra of B and N K edges and the agreement is good. This good agreement between the present ground‐state calculation and the experimental x‐ray emission spectra supports our previous finding that there should be very little valence electron relaxation effect on x‐ray emission spectra. A real‐space Green’s function technique and the Z+1 approximation have been used to calculate the exciton spectra of B and N K edges. The first peak at 192 eV in B K edge is found to be a bound exciton with a binding energy of 1.7±0.4 eV. Only resonance is found for the N K edge. The calculated exciton spectra agree very well with the experimental quantum‐yield...

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