Produção Nacional
Unraveling effects of disorder on the electronic structure of SiO 2 from first principles
2010; American Physical Society; Volume: 81; Issue: 8 Linguagem: Inglês
10.1103/physrevb.81.081202
ISSN1550-235X
AutoresLayla Martin‐Samos, Giovanni Bussi, Alice Ruini, Elisa Molinari, Marília Caldas,
Tópico(s)Advanced Condensed Matter Physics
ResumoWe present a first-principles systematic study of the electronic structure of ${\text{SiO}}_{2}$ including the crystalline polymorphs $\ensuremath{\alpha}$ quartz and $\ensuremath{\beta}$ cristobalite, and different types of disorder leading to the amorphous phase. We start from calculations within density functional theory and proceed to more sophisticated quasiparticle calculations according to the $GW$ scheme. Our results show that different origins of disorder have also different impact on atomic and electronic-density fluctuations, which affect the electronic structure and, in particular, the size of the mobility gap in each case.
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