Abstract
The genetic origin of a ferroelectric crystal of guanidinium aluminum sulfate hexahydrate has been established and the spectral dependences of the electron density of states, the electron energy, and the optical functions ɛ1(ħω) and ɛ2(ħω) for this crystal have been calculated in terms of the density functional theory. It has been found that there is a weak dependence of the energy of electrons in the upper valence bands on the wave vector. The calculated values of the band gap (Eg ∼ 5.44 eV) and refractive indices are in agreement with the experimental results. It has been shown that there is a strong anisotropy of the spectral band ɛ2(ħω) in the region of 6 eV, which is predominantly formed by the p states of carbon (∼60%) and nitrogen (∼40%) atoms of the C(NH2)3 group.
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