Journal
PHYSICAL REVIEW B
Volume 64, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.125108
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In order to provide comprehensive data on the electronic structure of realistic STM tips we have studied tungsten (100) films with adsorbed single 3d and 4d transition-metal atoms by ab initio molecular-dynamics and full potential methods. Molecular dynamics using ultrasoft pseudopotentials has been used to determine the relaxation of adsorbate and surface layers. Subsequently the electronic structure of the relaxed model tip has been calculated with an all-electron full potential method. The results suggest that the chemical nature of the tip apex to a high degree determines achievable corrugations and that results for current and corrugation values in a perturbation approach might be considerably improved by including the electronic structure of the tip.
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