Accurate computation of chemical contrast in field ion microscopy

نویسندگان

چکیده

We present a computational approach to simulate local contrast observed in Field Ion Microscopy (FIM). It is based on density-functional theory utilizing the Tersoff-Hamann as done Scanning Tunneling (STM). A key requirement highly accurate computation of surface states' wave-function tails. To refine Kohn-Sham states from standard iterative global solvers we introduce and discuss EXtrapolation Tails via Reverse integration Algorithm (EXTRA). The decaying tails are obtained by reverse (from outside in) using Numerov-like algorithm. starting conditions then iteratively adapted match values plane-wave wave functions close surface. demonstrate performance proposed algorithm analysing showing chemical for Ta at Ni

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ژورنال

عنوان ژورنال: Physical review

سال: 2023

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.107.235413