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Electronic band structure of SnSe
Author(s) -
Car R.,
Ciucci G.,
Quartapelle L.
Publication year - 1978
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.2220860204
Subject(s) - pseudopotential , brillouin zone , electronic band structure , band gap , electronic structure , valence (chemistry) , photoelectric effect , symmetry (geometry) , condensed matter physics , physics , computational physics , materials science , quantum mechanics , mathematics , geometry
The electronic bands of SnSe are calculated along all high symmetry lines of the Brillouin zone using the local empirical pseudopotential method. Spectralization of the involved large matrices is performed by means of a new approximate folding‐down method which locates the s‐states of valence bands much better than the Löwdin‐Brust perturbative technique. The parameters of the analytical form used to interpolate the pseudopotentials are roughly adjusted to obtain a band structure consistent with optical and photoelectric data. Satisfactory results for the general features are obtained, a better agreement requiring a more cautious tuning of pseudopotential values in the region of small wave vectors.