Abstract:First-principles calculations, based on the full-potential linearized augmented plane wave (FLAPW) method, including spin-orbit coupling (SOC) as second variational treatment within a self-consistent procedure, were carried out to obtain the nonlinear optical (NLO) response from the fcc multilayer structure ½Nið1 MLÞ=Cuð1 MLÞ 2 ; grown on Cu(001). Within the framework of a supercell approach we obtain the wave functions and the bandstructure for further calculation of the spectra of the nonlinear optical susce… Show more
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