Theoretical modelling of steps on the CaF2(111) surface
作者： V E Puchin , A V Puchina , M Huisinga , M Reichling
DOI: 10.1088/0953-8984/13/10/304
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摘要: The atomic and electronic structure relaxation of the perfect (111) surface several low-index surfaces CaF2 are calculated using an ab initio Hartree-Fock method. We find marked differences between bulk valence band structures; however, gap is reduced by only 0.5 eV for stepped surface. found to exhibit no significant we obtain a energy 0.47 J m-2. two types both having 0.32 nm high steps aligned along [110] crystallographic direction determined step energies be 0.25 0.35 nJ m-1, respectively. Step configurations involving other orientations considerably higher. formation double-height [110], energetically favourable. A considerable amount explain qualitatively why it results in roughening some cases. energetic position states induced on very similar that surface; i.e. such do not yield density more than above maximum. discuss how here might topographical features cleaved grown CaF2(111) surfaces.
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