Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

Abstract

An estimation scheme is established for the spin contamination error (SCE) in spin-polarized density functional theory calculations with the plane-wave basis for crystals of one-dimensional materials. The size consistency of the scheme was confirmed via H-chain models, and the accuracy was confirmed by the comparison with the reported experimental values. The scheme was applied to real systems, specifically, tribromo-trioxotriangulene and [Ni(cyclohexanediamine)2Br]Br2 crystals. It clarified the SCEs on the energies of calculated models (0.049-3.093 eV). The presented scheme will enable the appropriate investigation and design of functional materials of nano (molecular) wire, superconductors, catalysts, quantum computing, and so on.