Ab Initio Calculation of Electron Effective Mass in Crystals

Autor:	V. P. Shirokovskii, N. A. Shilkova, V. Yu. Trubitsin
Rok vydání:	1992
Předmět:	Chemistry Electron spectra Ab initio Vanadium chemistry.chemical_element Electron Condensed Matter Physics Electronic Optical and Magnetic Materials Computational physics Crystal Effective mass (solid-state physics) Ab initio quantum chemistry methods Numerical differentiation Physical chemistry
Zdroj:	physica status solidi (b). 172:627-633
ISSN:	1521-3951 0370-1972
DOI:	10.1002/pssb.2221720213
Popis:	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. [Russian Text Ignored].
Databáze:	OpenAIRE
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