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Tight‐binding parameters from the full‐potential linear muffin‐tin orbital method: A feasibility study on NiAl
Author(s) -
Djajaputra David,
Cooper Bernard R.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301649
Subject(s) - nial , tight binding , hamiltonian (control theory) , atomic orbital , intermetallic , tin , materials science , ab initio , atom (system on chip) , potential method , alloy , density of states , space (punctuation) , electronic structure , molecular physics , condensed matter physics , physics , mathematics , quantum mechanics , metallurgy , algorithm , computer science , embedded system , electron , mathematical optimization , linguistics , philosophy
We have examined a method of direct extraction of accurate tight‐binding parameters from an ab‐initio band‐structure calculation. The linear muffin‐tin potential method, in its full‐potential implementation, has been used to provide the hamiltonian and overlap matrix elements in the momentum space. These matrix elements are Fourier transformed to real space to produce the tight‐binding parameters. The feasibility of this method has been tested on the intermetallic alloy NiAl, using spd orbitals for each atom. The parameters generated for this alloy have been used as input to a real‐space calculation of the local density of states using the recursion method.