28 citations · 47 across the 7 of their papers we have counts for
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Tight-binding bond parameters for dimers across the periodic table from density-functional theory
Jan Jenke, Alvin N. Ladines, Thomas Hammerschmidt +2
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table…
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials
Alvin Noe Ladines, Thomas Hammerschmidt, Ralf Drautz
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with paramete…
Imaging individual solute atoms at crystalline imperfections in metals
Shyam Katnagallu, Leigh T. Stephenson, Isabelle Mouton +11
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we pro…