Surface properties of alkaline earth metal oxides
作者： Peter Broqvist , Henrik Grönbeck , Itai Panas
DOI: 10.1016/J.SUSC.2004.02.014
关键词:
摘要: Structural and energetic surface properties of the alkaline earth metal oxides MgO, CaO, SrO, BaO are investigated within density functional theory. In particular, structural distortions (relaxation rumpling) energies studied for (100) (110) surfaces. A different sign rumpling is calculated MgO compared to other oxides. This difference carefully examined discussed in terms differences electronic properties, as well nearest next-nearest neighbor interactions. The stability results with respect model approximations, such finite number atomic layers used describe semi-infinite surfaces, choice exchange-correlation energy functional.
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