Abstract
First-principles calculations of β- and spinel-sialons have been systematically made by a plane-wave pseudopotentials method, in order to find out atomic arrangements, bondings, and electronic structures of optimized structures. Al-O and Si-N bonds are found to be clearly preferred as compared with Si-O and Al-N bonds in two kinds of crystals. In the optimized structures, the band gap can be roughly approximated as the weighed average of those for end members, i.e., and Few impuritylike states are formed near the band edges. Averaged bond-lengths of Al-X and Si-X (X=N and O) are almost constant and independent of z for a given site of each crystal. All of these results are consistent to experimental information thus far been available by nuclear magnetic resonance and extended x-ray absorption fine structures. Calculations of formation energies of β-sialons using supercells composed of 56 atoms suggest ordering of solute atoms to form a unique local structure is not likely to take place.
- Received 30 April 2002
DOI:https://doi.org/10.1103/PhysRevB.66.165210
©2002 American Physical Society