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Shyam Katnagallu on Muck Rack

Shyam Katnagallu

As seen in: Physical Review B
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Articles

Accurate computation of chemical contrast in field ion microscopy

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By Shalini Bhatt, Shyam Katnagallu, Jörg Neugebauer, Christoph Freysoldt
| Physical Review B
Abstract 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 approach as done in scanning tunneling microscopy (STM). A key requirement is the highly accurate computation of the surface states' wave-function tails. To refine the Kohn-Sham states from standard iterative global solvers we introduce and discuss the EXtrapolation of Tails via Reverse integration Algorithm (EXTRA).
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Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field

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By Christoph Freysoldt, Baptiste Gault, Jörg Neugebauer, Shyam Katnagallu
| Physical Review B
Abstract Recording field ion microscope images under field-evaporating conditions and subsequently reconstructing the underlying atomic configuration, called three-dimensional field ion microscopy (3D-FIM), is one of the few techniques capable of resolving crystalline defects at an atomic scale. However, the quantification of the observed vacancies and their origins are still a matter of debate.
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