Artículos de revistas
Wannier functions of cumulene: A tight-binding approach
Fecha
2016-03-01Registro en:
Physica Status Solidi B-basic Solid State Physics. Weinheim: Wiley-v C H Verlag Gmbh, v. 253, n. 3, p. 545-553, 2016.
0370-1972
10.1002/pssb.201552504
WOS:000371634800021
Autor
Inst Fed Educ Ciencia & Tecnol Sao Paulo
Universidade Estadual Paulista (Unesp)
Institución
Resumen
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 pi and sigma 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. [GRAPHICS] Contour plot of an sp-like Wannier function of cumulene. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim