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Calculation of electron velocity in crystal ab initio. Results of computation by green's function method for vanadium
Author(s) -
Shirokovskii V. P.,
Shilkova N. A.,
Trubitsi. A.
Publication year - 1986
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.2221330220
Subject(s) - brillouin zone , vanadium , computation , wave function , ab initio , perturbation theory (quantum mechanics) , perturbation (astronomy) , mathematical analysis , quantum mechanics , physics , chemistry , mathematics , computational physics , inorganic chemistry , algorithm
Using the Hellman‐Feynman theorem and the perturbation theory for the matrix, an expression for the electron velocity in crystals is derived. Calculations are carried out on a mesh of 55 points in 1/48 th of the b.c.c. Brillouin zone for six energy bands of vanadium. The comparison with the data of numerical differentiation demonstrates the excellent accuracy of the technique presented. The influence of higher angular‐momentum terms in the expansion of the wave function on the velocity value is discussed.