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The Calculation of Surface States in Real Space and an Application to Fe(OO1)
並列摘要
We develop a real-space method for the calculation of surface electronic structure. The approach is based on the linear muffin-tin orbitals and recursive Green's function and can achieve self-consistency efficiently. As an application, the local density of states of Fe(OO1) system is calculated. We obtain a few surface states above and below the Fermi level. The locations of these states are in good agreement with experimental results.
並列關鍵字
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