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Dependence of transition metal energy bands on hubbard parameters
Author(s) -
Fletcher G. C.,
Nudel B. A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070772
Subject(s) - hubbard model , condensed matter physics , transition metal , density of states , tin , electronic band structure , metal , materials science , chemistry , physics , superconductivity , metallurgy , biochemistry , catalysis
Band calculations carried out for all fee and bcc transition metals by the Hubbard method show a strong linear dependence of their features on two characteristic energies of the method which are easily calculated from the muffin‐tin potential used. As an example the density‐of‐states curve has been predicted for β‐Mn, for which a direct band calculation would be very laborious, by the use of this information.