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Band structure calculation for realistic (non‐muffin‐tin) potentials based on the rigorous cellular method
Author(s) -
Fritsche Lothar,
RafatMehr Mohammad
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.560080849
Subject(s) - tin , square (algebra) , face (sociological concept) , cubic crystal system , condensed matter physics , mathematical analysis , physics , materials science , mathematics , chemistry , geometry , metallurgy , social science , sociology
Altmann's cellular method in which the Bloch states are determined by minimizing the mean square mismatch of a finite partial wave expansion at the cell boundaries, is shown to be readily adaptable to non‐muffin‐tin potentials. As a first test, the new method is applied to a nonspherically symmetric potential of aluminum and checked against a self‐consistent muffin‐tin potential, the former chosen such that its spherical average coincides with the latter. The non‐muffin‐tin effects turn out to be very small, as is expected for face‐centered cubic lattices.