作者: Layla Martin-Samos , Giovanni Bussi , Alice Ruini , Elisa Molinari , Marília J Caldas
DOI: 10.1103/PHYSREVB.81.081202
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摘要: We present a first-principles systematic study of the electronic structure ${\text{SiO}}_{2}$ including crystalline polymorphs $\ensuremath{\alpha}$ quartz and $\ensuremath{\beta}$ cristobalite, different types disorder leading to amorphous phase. start from calculations within density functional theory proceed more sophisticated quasiparticle according $GW$ scheme. Our results show that origins have also impact on atomic electronic-density fluctuations, which affect and, in particular, size mobility gap each case.