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Wannier functions of cumulene: A tight‐binding approach
Author(s) -
Ribeiro Allan V.,
Nacbar Denis R.,
BrunoAlfonso Alexys
Publication year - 2016
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.201552504
Subject(s) - wannier function , cumulene , atomic orbital , tight binding , physics , diatomic molecule , function (biology) , methods of contour integration , molecular physics , quantum mechanics , molecule , electron , electronic structure , mathematics , mathematical analysis , biology , evolutionary biology
Exponentially localized Wannier functions of cumulene are calculated from the Bloch functions obtained through a tight‐binding approach. Numerical results and discussions are given for the π and σ bands. In the latter case, the single‐band Wannier functions are similar to the orbitals of a diatomic molecule, while the two‐band Wannier functions resemble hybrid atomic orbitals. Contour plot of an sp ‐like Wannier function of cumulene.