Ab initio structural energetics of surfaces

JC Idrobo, H Iddir, S Öğüt, A Ziegler, ND Browning… - Physical Review B …, 2005 - APS
Physical Review B—Condensed Matter and Materials Physics, 2005APS
Motivated by recent electron microscopy studies on the Si 3 N 4∕ rare-earth oxide
interfaces, the atomic and electronic structures of bare βべーた-Si 3 N 4 surfaces are investigated
from first principles. The equilibrium shape of a Si 3 N 4 crystal is found to have a hexagonal
cross section and a faceted domelike base in agreement with experimental observations.
The large atomic relaxations on the prismatic planes are driven by the tendency of Si to
saturate its dangling bonds, which gives rise to resonant-bond configurations or planar sp 2 …
Motivated by recent electron microscopy studies on the oxide interfaces, the atomic and electronic structures of bare surfaces are investigated from first principles. The equilibrium shape of a crystal is found to have a hexagonal cross section and a faceted domelike base in agreement with experimental observations. The large atomic relaxations on the prismatic planes are driven by the tendency of Si to saturate its dangling bonds, which gives rise to resonant-bond configurations or planar -type bonding. We predict three bare surfaces with lower energies than the open-ring surface observed at the interface, which indicate that nonstoichiometry and the presence of the rare-earth oxide play crucial roles in determining the termination of the matrix grains.
American Physical Society