Browsing by Subject "Ab initio electronical and structural calculation"

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    Novel high-K inverse silver oxide phases of SiO2, GeO2, SnO2, and their alloys
    (Elsevier, 2006) Sevik, C.; Bulutay, C.
    The recently reported inverse silver oxide phase of SiO2 possesses a high dielectric constant as well as lattice constant compatibility to Si. We explore the closely related oxides, GeO2, SnO2 with the same inverse silver oxide structure using ab initio density functional theory within the local density approximation (LDA). According to the phonon dispersion curves, both these structures are computed to be unstable. On the other hand, their alloys Si0.5 Ge0.5 O2, Si0.5 Sn0.5 O2, and Ge0.5 Sn0.5 O2 are stable with higher dielectric constants than that of SiO2 in the same phase. Their first-principles elastic constants, electronic band structures and phonon dispersion curves have been obtained with high precision. © 2006 Elsevier Ltd. All rights reserved.