Browsing by Subject "AB initio calculation"

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    Optical properties of the narrow-band ferroelectrics: first principle calculations
    (Taylor & Francis Inc., 2015) Koc, H.; Simsek S.; Mamedov, A. M.; Özbay, Ekmel
    Based on density functional theory, we have studied the electronic, and optical properties of narrow-band ferroelectric compounds - (Ge,Sn) Te. Generalized gradient approximation has been used for modeling exchange-correlation effects. The lattice parameters of the considered compounds have been calculated. The calculated electronic band structure shows that GeTe and SnTe compounds have a direct forbidden band gap of 0.742 and 0.359. The real and imaginary parts of dielectric functions and therefore, the optical functions such as energy-loss function, as well as the effective number of valance electrons and the effective optical dielectric constant are all calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. © 2015 Taylor & Francis Group, LLC.