Density functional study of non-polar surfaces of wurtzite CdSe

A density functional method is employed to study reconstructions of wurtzite CdSe(10 (1) over bar0) and (11 (2) over bar0)non-polar surfaces. The reconstruction parameters were found to be in good agreement with experiment. The work function and surface energies of the two surfaces was also calculated. The (10 (1) over bar0) surface was found to have a considerably larger reconstruction energy