Systematic development of ab initio tight-binding models for hexagonal metals
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DOI: 10.1103/physrevmaterials.4.043801
Abstract: A systematic method for building an extensible tight-binding model from ab initio calculations has been developed and tested on two hexagonal metals: Zr and Mg. The errors introduced at each level of approximation are discussed… read more here.
Keywords: hexagonal metals; tight binding; hopping integrals; development initio ... See more keywords