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Temperature Dependence of the Electronic Energy Bands of NaNO 2 Crystal from 20 to 245 °C
Author(s) -
ElDib A. M.,
Hassan H. F.
Publication year - 1984
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.2221260218
Subject(s) - brillouin zone , linear combination of atomic orbitals , band gap , range (aeronautics) , crystal (programming language) , electronic structure , materials science , electronic band structure , atmospheric temperature range , condensed matter physics , symmetry (geometry) , nano , atomic physics , energy (signal processing) , molecular physics , chemistry , physics , computational chemistry , thermodynamics , density functional theory , geometry , quantum mechanics , mathematics , basis set , computer science , composite material , programming language
The electronic band structure of NaNO 2 crystals is calculated. The band structure is studied in the temperature range from 20 to 245 °C in the principal directions as well as at the high symmetry points inside the Brillouin zone. The temperature dependence of the minimum energy gap is also investigated. The calculations are carried out using a semiempirical LCAO method. The general features of the electronic energy bands at various temperatures are similar to that at 20 °C. The optical energy gap calculated at 20 °C equals to 3.24 eV which is in good agreement with experimental results.