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• W1640963502 abstract "A model of the multiple-scattering type is presented to study the band structure of periodic one-dimensional conductors. The potential is of a modified muffin-tin form: spherically averaged inside the atomic spheres, cylindrically averaged outside a cylinder enclosing the polymer and spatially averaged in between. Taking advantage of the periodicity of the system and using the Born—Kármán periodic boundary conditions the occurring infinite hypermatrix of the problem can be brought into a block-diagonal form. Thus the formalism includes only matrices of the order of the unit cell. The necessary steps for carrying out self-consistent calculations are discussed. In this connection a theorem is proved which allows the normalization of a scattered wave orbital function for an arbitrary outer surface." @default.
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• W1640963502 date "1976-04-01" @default.
• W1640963502 modified "2023-09-24" @default.
• W1640963502 title "Band structure of one-dimensional polymers via an SCF-Xα scattered-wave method" @default.
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• W1640963502 doi "https://doi.org/10.1016/0301-0104(76)80011-0" @default.
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