Calculation of BK-V x-ray emission spectra of boron nitrides

The DV-X alpha molecular orbital (MO) calculation method was applied to the B K-V x-ray emission spectra of hexagonal (h-), cubic (c-) and wurtzite (w -) type boron nitrides (BN), The calculated B 2p density of states (DOS) wa s in good agreement with the B K-V x-ray emission. The main peaks and low-e nergy satellite peaks in the B K-V x-ray emission spectra are due to the B 2p and the B 2p hybridized with N 2s, respectively. The high-energy satelli te peak in the B K-W x-ray emission spectra clearly corresponds to the pi* sub-band of the B 2p DOS in h-BN, However, the high-energy satellite peak o bserved in w-BN is not in agreement with the B 2p DOS. It is considered tha t the high-energy satellite peaks are due to less than four-coordinated B a toms such as have dangling bonds and defects in w-BN, In the B K-V x-ray em ission spectra of h-BN, the synthesizing pi and sigma sub-bands of B 2p DOS could explain the polarized emission spectra very well. Copyright (C) 1999 John Wiley & Sons, Ltd.