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Electronic band structure of helical iodine chains
Author(s) -
Rybkovskiy Dmitry,
Osadchy Alexander,
Obraztsova Elena
Publication year - 2012
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.201200122
Subject(s) - atomic orbital , electronic structure , tight binding , electronic band structure , atom (system on chip) , molecular physics , symmetry (geometry) , atomic physics , materials science , chemistry , condensed matter physics , computational chemistry , physics , geometry , quantum mechanics , mathematics , computer science , embedded system , electron
The electronic band structure of helical iodine chains was calculated within the empirical tight binding approach. The screw symmetry of the system was used to reduce the size of the problem to a single atom with four atomic orbitals. The overlap parameters were fitted to reproduce the DFT results for a linear iodine chain. The obtained results for helical chains have shown the energy band splitting due to the overlap between p orbitals introduced by the structure twisting. The splitting magnitude depends on the pitch of the helix.