An all electron density-functional theory calculation using the periodic slab approach is carried out to investigate the relaxed structures of the regular MgO and CaO (100) surfaces. For MgO, the cations are displaced downwards relative to the oxygens with surface rumpling of 2.2%. The vertical displacements of the atoms in CaO are in the opposite direction, producing a rumple of -0.6%. The first and second interlayer spacings for both surfaces are essentially equal to the bulk value.
Revised: January 31, 2001 |
Published: September 15, 2000
Citation
Alfonso D.R., J.A. Snyder, J.E. Jaffe, A.C. Hess, and M.S. Gutowski. 2000.Opposite Rumpling of the MgO and CaO (100) Surfaces: A Density-Functional Theory Study.Physical Review. B, Condensed Matter 62, no. 12:8318-8322.PNNL-SA-32674.