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Calculation of Electron Velocity in Crystal ab Initio. Role of Relativistic Effects
Author(s) -
Shilkova N. A.,
Shirokovskii V. P.
Publication year - 1988
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.2221490219
Subject(s) - perturbation theory (quantum mechanics) , brillouin zone , physics , ab initio , relativistic quantum chemistry , computation , perturbation (astronomy) , electron , quantum mechanics , ab initio quantum chemistry methods , atomic physics , feynman diagram , quantum electrodynamics , mathematical physics , mathematics , molecule , algorithm
The exact formula for the calculation of the electron velocity in the relativistic case is obtained by using the Hellman‐Feynman theorem and the perturbation theory for the matrices. The computation is performed along the symmetrical lines of 1/48th of the b.c.c. Brillouin zone for six energy bands of vanadium. A comparison with the appropriate nonrelativistic velocity values is made.