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论文类型：期刊论文

发表时间：2017-09-01

发表刊物：COMPUTATIONAL MATERIALS SCIENCE

收录刊物：SCIE、EI、Scopus

卷号：137

页面范围：340-345

ISSN号：0927-0256

关键字：Hartree-Fock simulations; Electron correlation; Hematite; Metal oxides

摘要：The results of Hartree-Fock simulations of the (0001) surface of hematite including an a posteriori calculation of the correlation energy are presented. Structural as well as electronic and magnetic properties of the surface atoms are considered. Infrared and Raman bands of the hematite slab are also presented. The calculated surface relaxation is shown to be in good agreement with experimental data originating from a recent LEED analysis. The iron-oxygen bond at the single-iron-terminated surface is shown to be less ionic than in the bulk. Also, the magnetic dipole moment of the surface iron atom is smaller than in the bulk. Finally, the surface energy of the (0001) facet is presented for hematite, and for comparison also for alpha-alumina and alpha-chromia for various hybrid functionals. Here it is shown that the effects of electron correlation play an important role for hematite and chromia due to their localized 3d electrons. (C) 2017 Elsevier B.V. All rights reserved.