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首页> 外文期刊>Physica, B. Condensed Matter >First-principles study of the electronic and the optical properties of In_6Se_7 compound
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First-principles study of the electronic and the optical properties of In_6Se_7 compound

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The electronic and the optical properties of hexaindium heptaselenide In_6Se_7 have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k. In this approach, the alternative form of the generalized gradient approximation (GGA) proposed by Engel and Vosko (EV-GGA) was used for the exchange correlation potential. The calculated band structure shows a direct band gap (ZZ). The contribution of different bands was analyzed from the total and the partial density of states curves. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are all obtained and analyzed in details within the energy range up to 20 eV.

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