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Ab Initio Calculation of Electron Effective Mass in Crystals
Author(s) -
Shilkova N. A.,
Shirokovskii V. P.,
Trubitsin V. Yu.
Publication year - 1992
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.2221720213
Subject(s) - vanadium , effective mass (spring–mass system) , ab initio , electron , plane (geometry) , crystal (programming language) , feynman diagram , reliability (semiconductor) , section (typography) , atomic physics , materials science , physics , chemistry , mathematics , quantum mechanics , geometry , computer science , inorganic chemistry , programming language , operating system , power (physics)
Using the Hellmann‐Feynman theorem an expression for the electron effective mass in crystal is derived. Calculations are carried out at some points of Fermi‐surface cross‐section of vanadium by the plane z = 0. The comparison with the data of numerical differentiation demonstrates the reliability of the results as well as the high accuracy of the technique presented. The method proposed for obtaining the effective mass is suitable for any calculation technique of electron spectra.