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The Electronic Energy Bands of AgN0 2 Crystal at Room Temperature
Author(s) -
ElDib A. M.,
Hassan H. F.
Publication year - 1986
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.2221360118
Subject(s) - crystal (programming language) , linear combination of atomic orbitals , madelung constant , lattice (music) , atomic physics , band gap , materials science , energy (signal processing) , electronic structure , condensed matter physics , lattice energy , chemistry , molecular physics , physics , crystal structure , computational chemistry , crystallography , density functional theory , quantum mechanics , computer science , acoustics , programming language , basis set
The electronic energy bands of AgNO 2 crystals are calculated at room temperature in different directions. The calculations are carried out using a semiempirical LCAO method. The Madelung potentials at different lattice sites are also calculated. The general features of the electronic energy bands of AgNO 2 are similar to those of NaNO 2 in its ferroelectric phase. The minimum indirect energy gap ( E g ) equals to 2.522 eV, and occurs in the R‐T direction.