Unraveling effects of disorder on the electronic structure of SiO 2 from first principles

作者: Layla Martin-Samos , Giovanni Bussi , Alice Ruini , Elisa Molinari , Marília J Caldas

DOI: 10.1103/PHYSREVB.81.081202

关键词:

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.

参考文章(30)
R. Del Sole, Lucia Reining, R. W. Godby, GWΓ approximation for electron self-energies in semiconductors and insulators Physical Review B. ,vol. 49, pp. 8024- 8028 ,(1994) , 10.1103/PHYSREVB.49.8024
Yun Song, W. A. Atkinson, R. Wortis, Geometrically averaged density of states as a measure of localization Physical Review B. ,vol. 76, pp. 045105- ,(2007) , 10.1103/PHYSREVB.76.045105
A Di Pomponio, A Continenza, L Lozzi, M Passacantando, S Santucci, P Picozzi, Electronic properties of crystalline and amorphous SiO2 investigated via all-electron calculations and photoemission spectroscopy Solid State Communications. ,vol. 95, pp. 313- 317 ,(1995) , 10.1016/0038-1098(95)00266-9
A. R. Goi, K. Syassen, M. Cardona, Direct-band-gap absorption in germanium under pressure. Physical Review B. ,vol. 39, pp. 12921- 12924 ,(1989) , 10.1103/PHYSREVB.39.12921
R. Evrard, A. N. Trukhin, Photoelectric properties and the energy gap of SiO 2 Physical Review B. ,vol. 25, pp. 4102- 4105 ,(1982) , 10.1103/PHYSREVB.25.4102
Z. A. Weinberg, G. W. Rubloff, E. Bassous, Transmission, photoconductivity, and the experimental band gap of thermally grown SiO2films Physical Review B. ,vol. 19, pp. 3107- 3117 ,(1979) , 10.1103/PHYSREVB.19.3107
Katharina Vollmayr, Walter Kob, Kurt Binder, Cooling-rate effects in amorphous silica: A computer-simulation study. Physical Review B. ,vol. 54, pp. 15808- 15827 ,(1996) , 10.1103/PHYSREVB.54.15808
E. N. Economou, Morrel H. Cohen, Existence of Mobility Edges in Anderson's Model for Random Lattices Physical Review B. ,vol. 5, pp. 2931- 2948 ,(1972) , 10.1103/PHYSREVB.5.2931
P. Van den Keybus, W. Grevendonk, Nonresonant Faraday rotation in glassy semiconductors Physical Review B. ,vol. 33, pp. 8540- 8545 ,(1986) , 10.1103/PHYSREVB.33.8540