## Highlights

DFT simulations of atomic steps on 4H-SiC{0001} in [11–20] and [10–10] directions.
[11–20] step with C atom on the edge at Si-terminated is the most favourable.C-terminated: structures with CC bonds and Si as the edge atom are preferable.
C-terminated: atomic and electronic structure is modified only at the very edge.
Si-terminated: surface buckling and electronic transfer among Si atoms on terraces.

## Keywords

Surfaces
Semiconductors
DFT
Steps
Atomic structure
Electronic structure
Source:ScienceDirect