A combined DFT/LEED-approach for complex oxide surface structure determination: Fe₃O₄(0 0 1)

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• 作者：R. Pentcheva ; W. Moritz ; J. Rundgren ; S. Frank ; D. Schrupp ; M. Scheffler
• 关键词：Iron oxide ; Magnetite ; Fe3O4 (001) ; Low index single crystal surfaces ; Surface reconstruction and relaxation ; Magnetic surfaces ; Density functional theory (DFT) ; Low energy electron diffraction (LEED)
• 刊名：Surface Science
• 出版年：2008
• 期刊代码：104_00396028
• 类别：ch
• 出版时间：1 April 2008
• 卷：602
• 期：7
• 页码：1299-1305
• 文件大小：2701 K

摘要

A combination of density functional theory (DFT) calculations and low energy electron diffraction (LEED) analysis is used to determine the surface structure of Fe₃O₄ (1 0 0). We find that the surface is rich in oxygen and the observed e3102283be1bb9473abe2d50ce"> reconstruction is a result of a Jahn–Teller distortion as established by recent DFT-calculations [R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, M. Scheffler, Phys. Rev. Lett. 94 (2005) 126101]. The corresponding Pendry reliability factor is 0.34. Furthermore, we investigate the influence of the preparation conditions (temperature, oxygen pressure) on the LEED intensities of natural and synthetic samples. The electron scattering phase shifts used in the analysis of the LEED spectra are derived from two methods, one based on the DFT electron densities and another employing an overlap of atomic potentials with optimized muffin-tin radii. Both approaches lead to similar results.