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Energy band calculations on helical systems
Author(s) -
Blumen A.,
Merkel C.
Publication year - 1977
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.2220830208
Subject(s) - linear combination of atomic orbitals , formalism (music) , translational symmetry , total energy , symmetry (geometry) , electronic structure , electronic band structure , physics , atomic physics , quantum mechanics , materials science , molecular physics , displacement (psychology) , condensed matter physics , mathematics , geometry , molecule , molecular orbital , musical , psychology , visual arts , art , psychotherapist
The electronic band structure of systems with screw symmetry is developed using the smallest screw displacement as elementary operation. For atomic and molecular helical systems the resulting Hartree‐Fock SCF‐LCAO formulae are presented. Results for ferroelectric HC1 and HP are reported, obtained with the MUNICH‐CHAIN programme, in which the new formalism is implemented. The connection to the translational symmetry and the numerical results are discussed.