First-principles calculations of surface energy and electronic structure of LiF, NaCl and MgO (100) surfaces

摘要

Surface energy and electronic structure of LiF, NaCl and MgO (100) surfaces were calculated using the self-consistent-field Discrete Variational (DV) embedded cluster method in the local density approximation (LDA). Clusters of 100--164 atoms embedded in the semi-infinite host lattices were used to achieve the desired convergence. The (100) surface energies of 0.75J/m(sup 2), 0.47J /m(sup 2) and 1.53J/m(sup 2) calculated for LiF, NaCl, and MgO, respectively, were compared with experimental data and other theoretical values. The surface atoms of LiF and NaCl were found to maintain their bulk ionic characters. The effective charges of MgO surface atoms were found to differ from the bulk atoms. The surface charge density contours were plotted and their corrugation amplitudes were compared with the He-atom diffraction results. The surface partial density of states were compared with optical, photoemission, and electron energy loss spectroscopic results.