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Use of ATM in evaluating spin‐density
Author(s) -
Pattnaik P. C.,
Fry J. L.,
Brener N. E.,
Fletcher G.
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.560200854
Subject(s) - brillouin zone , tetrahedron , simplicity , spin (aerodynamics) , condensed matter physics , phonon , electric field , physics , statistical physics , chemistry , quantum mechanics , thermodynamics , crystallography
Because of its simplicity, the analytic tetrahedron method (ATM) of evaluating Brillouin zone integrals has become very popular. It has been used successfully in computing various properties, such as both electron and phonon density of states, optical conductivity, generalized susceptibility, and electric field gradients. Here it is used to compute the direct spin‐density in sodium and potassium.