211 citations · 1.1k across the 47 of their papers we have counts for
3 papers · 1 filter
Optimized Orthogonal Basis Tight Binding. Application to Iron
Georg K. H. Madsen, Eunan J. McEniry, Ralf Drautz
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an ortho…
Possible routes for synthesis of new boron-rich Fe-B and Fe(1-x)Cr(x)B4 compounds
A. F. Bialon, T. Hammerschmidt, R. Drautz +3
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that t…
New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
A. N. Kolmogorov, S. Shah, E. R. Margine +3
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches.…