1. Calculation of B K-V x-ray emission spectra of boron nitrides
- Author
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Takahiro Kaneyoshi, Muneyuki Motoyama, Hidenori Kohzuki, Yasuji Muramatsu, Jun Kawai, and Yoshiyuki Kowada
- Subjects
Nuclear magnetic resonance ,chemistry ,Density of states ,Analytical chemistry ,X-ray ,Dangling bond ,chemistry.chemical_element ,Molecular orbital ,Emission spectrum ,Nitride ,Boron ,Spectroscopy ,Wurtzite crystal structure - Abstract
The DV-Xa 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) was in good agreement with the B K‐V x-ray emission. The main peaks and low-energy 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 satellite peak in the B K‐V x-ray emission spectra clearly corresponds to the p sub-band of the B 2p DOS in h-BN. However, the high-energy satellite peak observed in w -BN is not in agreement with the B 2p DOS. It is considered that the high-energy satellite peaks are due to less than four-coordinated B atoms such as have dangling bonds and defects in w -BN. In the B K‐V x-ray emission spectra of h-BN, the synthesizing p and s sub-bands of B 2p DOS could explain the polarized emission spectra very well. Copyright ” 1999 John Wiley & Sons, Ltd.
- Published
- 1999
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